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ÀsµÄC`¿¬pUÉÖ·éV½Èªè@CðÍ@à­Éñ³êÄ¢éB±¤µ½¬êÌÅCab
initio fOâ Rigid body fOÆ¢Á½O³ÀWðÂ\¢fð¶¬·éfOZ@ðOª
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Lq·×«©CÓ©ðWñ·éKvª¶¶Ä½B2011NCÛ»wïÌ¬pUïiIUCr Commission on
Small­Angle ScatteringjªC¬pUf[^©çÌ`¿\¢fOÉÖ·éoÅKChCð­\µ½BÜ½C2013NÉÍ¬pUf[^Ì³m³ÉÖ·é Nature Ì_¶ªAJÌO[v©ç­\³êC¬pUf[^©çÌfOÌW»ÉÖ·éc_ªÜÁÄ¢éB¢EIÉ©éÆ¶¨pÌ¬p[U[ÍCúËõÉÁÉWµÄ¨èC¤¬ÊðÛ·é½ßÉàCr[C^cÒ¤C[U[¤ÉoÅKCh
CÌTvÆ_IwiCûü«ðüm³¹éKvªë¤B{eÅÍCKChCÉ·èÜêÄ¢é|CgðTàµC³çÉCÅß­\³ê½¬pUðÍÉÖ·éW»ÌbèÉàÓêÄÝ½¢B

Table 1

1. oÅKChCôèÌwi

Frequently used programs of AT SAS program package in
SAS analyses2)

ß20NC¬pUCÁÉC`¿nt©çÌ¬pU

vO¼

@ðp¢½`¿¡ÌÌfOªúËõðSÉPRIMUSPRIMUS/QT
AUTORGuNn}UÌ·ª
MjGvbgCKratky vbgÌ\¦CP(r)
ÌvZ

GNOM

ÔÚt[GÏ·@Éæé P(r) ÌvZ}¬Ép³êéæ¤ÉÈÁ½BMÒ©gà SPring­8 Å¢EÌ¶ÌªqêpÌ¬pUr[CBL45XU_SAXS ðÝµC»Ì¶bÉ­È©ç¸
Á½lÔÅ

¸©

é1) B » Ý C ª è ¸ x Ì ü ã Æ EMBL Ì@\

AUTOPOROD Porod ÌÏyÑ P(r) Ì©®vZ
DAMMIFDAMMIN

Ab initio fO(r[YfjÌvZDAMAVERSUBCOMBDAMCLUST

3 ³\¢fÌ`óÉîÃ­½Ï»CdË
í¹Cv]¿

CªÝ³êCÀ±¾¯ÅÈ­_ðÍàÜÞ¨Ñ½¾

CRYSOL´qÀW©çÌ I(q) ÌvZµ¢Ì_¶ªoÅ³êéÉÁ½3)B

SASREF

Rigid body fO(single t)

EOMRigid body fO(ensemble t)

Svergun  m ç ª J ­ µ ½ Ä p Ì f [ ^ ð Í \ t giTable 1 2) jÌyÉº¢C¬pUÍ\¢¶¨wÌW[Èè@ÆµÄÌnÊðm§·éÉÁÄ¢éB»êÉº¢¢EIÉ½­Ì¶ÌªqêpÌ¬pUr[Ü¸ÍoÅKChCÉÂ¢Äq×éOÉC±ÌKChCÌÎÛÆÈéfOÆÍÇÌæ¤ÈàÌ©ð
ÈPÉà¾·éBÚµ­Í{wïÅÌàðQlÉµÄ¢½¾«½¢4)B¬pUÌfOÌî{ÍCÀ±íÉm¦IÅCêÂÌÀ±UÈüÉÎµÄ¡Ìf

UÈüÆ_UÈüªêv·éæ¤ÉCñíÉ½­³ªZo³êéBÊíC10È¢µÍ12ñvZðJèÔµCñÌfQÌ©çÅKfðIÊ·é±ÆÉéB¾çê½f`óÌvI`FbNÆ¤É½Ï»ðs»ÝC¬pUÌfOZ@ÍåÊµÄ 2 ÂÉªÞ¢CêÂÌ½Ï\¢ð¾éB»ÌãC¾çê½½Ï\¢ÆÅ«éBab initio fOir[YfOjÉ¨¢ª ð\f ÆÌär ðs¢¶¨w IÈðßð s¤ÄÍCÅÉTõ

iFig. 1jBêûCFig. 2 Å¦³êé Rigid body fOÌÉr[YijðiqãÉzuµC

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ÆÍC`¿ÌêðùmÌªð\\¢i^ PDBj

µÉiab initiojCr[YðíèÏ`·éB±ÌßöÍñ

âzW[fðg¢C»ÌªÌ\¢ÍÏ¦¸É

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(C) 2013 The Japanese Society for Synchrotron Radiation ResearchgsbNX ¡ ¬pUf[^©çÌfOÉÖ·éoÅKChCðÇÝð­Fig. 1(Color online) Analysis ow of bead modeling method. Densely packed spheres in the search space with diameterof Dmax is modied so as to t the experimental data (x2.58). The process of simulation is so stochastic that themodels of each run deviate with each other. After statistical inspection, the ten models are averaged into an
averaged structure (grey beads). Yellow beads represent the spatial spread of ten molecules. Interpretation of theaveraged map is usually done by manual matching of high resolution model (red). Here, the high resolution
model is highly consistent with the averaged structure, however, its t to the data is rather poor (x12.06).
Experimental data were taken from Arai et al., 20045). Ab initio modeling was done by DAMMIN and averaged
by DAMAVER2). The models are drawn by VMD. No distortion corrections has been made for the detector
images.

ÌÆµÄµ¢C»êçÌzuâûüð®©·±ÆÉæèÀ

ãÌo[`ÈàÌÅÍÈ­CNMRij¥C¤Â@j±lÉtBbg³¹éBêÂÌ½Ïf\¢ðgÁÄÀ

âP±q FRETiuõGlM[Ú®jªèÆgÝí±lðtBbg³¹éêàêÎisingle tjC¡Ì¹é±ÆÉæÁÄ¶¨wIÉÓ¡ªé±Æª½­ÌáfWciATujÆµÄÀ±lð\·±ÆàÅÀØ³êC¶Ì@\ÌVµ¢\¢ÌÈÇª±XÆ­\éiensemble tjBsingle t ÌêCr[YfÌ½³êÄ¢é3,6)B±êç¬pUfOðÍÍåÏ£ÍIÅÏ\¢Æ{¿IÉêÅCªqÌ½Ïð\»·éªC
ensemble t ÌêCntÉ¨¯é¡Ì\¢íiFig. 2

éªC

Figs. 1C2 ©ç@Å«éæ¤Éf[^ÉÎ·é¿iT

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cjÆµÄÀ±lÉtBbg·éBFig. 2 Ìæ¤ÈªqÌ¿³êéÌÅC]©çÌ»fîÍKpÅ«È¢BÜêCntÅÍ 2 ÂÌhCÌÎzuÍJ[½CåÊÉ¬pUf[^ðæ¾·énCX[vbg^Ì©RxÉæÁÄhç¢Å¢éÆl¦çêCêÂÌÅè

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ðÍð@BIÉs¤±ÆªÅ«CÜ½¼É¿Ì¢f[^Åè`³êé2)B±±Å N Íf[^_Cs ÍÀ±ë·ÅéBensemble t Åo³ê½¡Ì\¢ÍPÉvZ@ÅÁÄàC»ÌðÍÊÍèÉæÁÄ­È©ç¸Ë¶·é4)B¬pUÌ\¢fªñ¦³êéêCKvÈúËõ July 2013 Vol.26 No.4  215

Fig. 2 (Color online) Analysis ow of rigid body modeling method. A rigid body model consists of pieces of high reso­
lution structures (PDB templates) and linkers or loops that connect between them. First, based on the amino acidsequence together with PDB templates, an initial structure is created. Then, the structure of the model is modied
to t the data with some constraints. In single t (blue), a single molecule tries to t the data, which usually does
not give sucient t to the data (x5.74). In ensemble t (red), multiple structures (three conformations in thiscase) with dierent fractions, i.e., an ensemble of structures, are used to represent the data (x4.46). Single tand multiple t calculations are done by BUNCH and EOM2), repspectively. Experimental data were taken from
Arai et al., 20045). No distortion corrections has been made for the detector images, which seems one of thereasons for the high x values.

îñªLÚ³êÈ¢Æ»ÌfÌÃ«ð»f·é±ÆÄ¢éÌÅCúËõ[U[ÉÍdvÅÈ¢ªàÜÞªÅ«È¢B±Ìæ¤È_¶É¨¯éÀ±CðÍèÌKªC{eÅÍ»ÌªÍGêÈ¢BKChCÌàeÉv\ªÈLqÌ@ÌâèÍ¬pU@É¨¢ÄÌÝÅÍ

ÍCRigid body fOðOªÉ¨«C]ÌfÚ³È¢B}¬ÉZpª­BµÄ¢é\¢¶¨wÅÍC¼ÌªêÄ¢é_¶ÆÍáÁ½X^CLÚû@ðvµÄ¢éìC»\¢ðÍ@8)Cdq°÷¾@9)É¨¢ÄàâèÆ

ªàéBãLÉq×½æ¤É¬pUÉ¨¯éªèÆÈÁÄ¨èC2011NÉ¢ÅKChCðôèµÄðÍÌW»ÍC±Ì 1C2 NXXÆÏ»µÄ¢éB¢éB¬pUÌªìÉ¨¢ÄàC2011NCúËõ¬pÁÉÅßÌ¤ÌÅdvÈÌÍCNature ÉÚÁ½

U  Å ¬ p U  ð Í Ì æ ê l Ò C EMBL Ì Svergun Rambo Æ Tainer Éæé¬pUf[^ÆfOÉÖ

mC«q¬pUÌVhj[å Trewhella ³öðS·éV½È]¿û@11) ÅCÜ¾{e·M_i2013N 6

Æ·éÛ»wï¬pUïiIUCr Commission on

_jÅÍKChCÉÍ½f³êÄ¢È¢B

Small­Angle ScatteringjªCIUCr ÖAÌwïÉ¨¯é{eÍCúËõÌpÒCÁÉCªìOÌ¶¨¤ÒC¶Ìªq¬pUf[^ÌoÅKChCð­\µ@¶ðOªÉCú{êÅèyÉÇßéæ¤CÅÉC¬p½10) B2012NÉÍC{KChCÌðà_¶ª Jac­UoÅKChCðCÉCRambo Æ Tainer Éæèques çÉæè­\³ê½5) B_¶Ì`ªÅCu{KChñÄ³ê½]¿û@ÌTªÆðàðÝéàÌÅ

CôèÌÚIÍC

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2. oÅKChCÌTª
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Éóß³ê½CPªU`¿nt©çÌUðOñÆµÄÁÄLÚ³êÄ¢éB¬pUSÊðOªÉ¨«ôè³ê¢éBxÌ¢`¿ntÅ

216  úËõ July 2013 Vol.26 No.4

é±ÆÍRÆµÄC»gsbNX ¡ ¬pUf[^©çÌfOÉÖ·éoÅKChCðÇÝð­½ÍQëßtª§³êCZkëßtÈÇÍð¯éBÓOÈ_ÍC`¿ÌzñàâyfC`¿CüàÜßÄK
{ÆµÄv³êÄ¢é_Å

éB±êÍUÉå«­e¿·éC`¿ÌªqÊÆÎäei½Ïdq§xÌtjâÃdÝìpÈÇðª·éÞ¿ÆÈé©çÅ éB
KChCÅÍPªU«ðÛØ·é]¿ÌLÚª§³êÄ¢éBïÌIÉÍC®IõU@iDLSjCpxªUõU@iMALLSjCTCYrQëß\pxªU
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Fig. 3(Color online) Sample quality and data collection. The inci­
dent x­ray is irradiated on the sample (protein solution andblank buer, 10_30 mL) under identical condition. The
isotropically scattered images (ISample and IBlank buer) are col­lected by two­dimensional detector and ISample is subtracted
by IBlank buer. The subtracted image is azimuthally averaged
into one­dimensional data, I(q). In the gure, l; wave
length, L; camera length, and 2u; scattering angle. Sample
should be highly puried and mono­dispersed; aggregation
state should be single. Blank buer is also very important fordata quality. In synchrotron experiment, radiation damage
often occurs, which results in aggregation.

éBµ©µC±êçÍ¿È@BÅèCMÒÌo±©çPÉïCÃW

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oíª³¢r[CÍC¸Âð}üµõÊð¸çÊíÍ280 nm É¨¯ézõxðp¢éªCzõWÌÝµÄªè·é±ÆÉÈéÌÅñíÉsÉÈéÅë¤BÈç¸Cj_Ì¬ÝâW`IgCg[iDTTjÈÇ

[U[ÆµÄÍoíÉKvÈðµÄ¢½¾­æ¤ÌOõzû¨¿Ì¶ÝÉæèë·ª¶¶éÌÅn}ð{Ý¤ÌwÍð¨è¢·éµ©È¢BÌLÚàKvÆÈÁÄ­éB©Æµª¿Å§ÆµÄCñ³Ì`¿ntÆuNn}Ì

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U©çCÀÛÉfOÉgp·éê³ÌU­`¿ntÌ¬pUÅÍC`¿nt©çÌUÆux I(qjiq4 p sin u/lC2uEUpClEg·jÉÏ··Nn}Ì²®ÍTv²®Æ¯¶®ç¢dvÅ

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Fig. 4

2.3

(Color online) Example of representation of data and model (Figure modied from Jacques et al., 20127)).
Representation of experimental data (a_f) and the nal model (g). The vertical axis of (f) in the original paper
was q2, which was an erratum.

Uf[^Ì\¦ÆØ±qÔ±ÂÖâïÉæé¬pÌ§¿ãªèð}XN¬pUf[^ÍC\¢ðÍÉK³È¢CÃWÌª¬ÝéB½­ÌêCü` x ²\Î y·é±ÆÍµÖÅ·éæ¤ÈTvâsKØÉûW³ê½f[^ÉÎµÄ²iFig. 4(ajjÅ I(q) Í\¦³êéBfOÍ I(q)àf[^ðÍìðs¤±ÆªÅ«éBæ¾³ê½f[^

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2.3.1

UÈü I(q) Ì\¦gÅèC\¢Ìá¢ðÈÖÉ»ÊÅ«éÅàdvÈp[^ÅéBMjGvbgÅÍCPªU«ªf[^ÌKChCÅÍCUÈü I(q) ÍCü` x ²\Î

¼ü«ÆµÄ½f³êC±qÔÝìpâïÌL³ª»y ²iFig. 4(ajjÈ¢µÍÎ x ²\Î y ²iFig. 4(cjjÊµâ·¢BÅßÌGÅÍXy[XÉ]TªÈ¢ÌÅMÌ¢¸ê©ÆµÄ\¦·éæ¤LÚ³êÄ¢éBOÒÍC

jGvbgð¤µÄ¢é_¶ª½¢BfOðµUÈüSÌðãÒÍTvÌ½ªU«ÌwWÆÈéB

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gsbNX ¡ ¬pUf[^©çÌfOÉÖ·éoÅKChCðÇÝð­Í­ÜÅufOvÌØªSÈÌÅK{ÆÍ³êÄ¢È¢B
2.3.2®aªzÖ P (r ) ÖÌ\¦®aªzÖ P(r) ÖiFig. 4(bjjÍUÈüÌt[GÏ·ÉæÁÄ¾çêCUÌàÌ 2 _Ô£ªzð¦·ÖÅéB®aªzÖ P(r) ÍCÀóÔÅÌ I(q)Ì\¦ÆÈèCf[^Ì¿ðØ·éÛÉå«ÈððS¤BÈºÈçC®aªzÖ P(r) ÍP²È¸­ÖÅé I(q) ÆÍá¢C_IÉÈºÌÁ¥ðÂ©çÅ éBÉ®aªzÖ P(r) ÍCr ªéliÅå· Dmaxj

ÈãÅ 0 ÉÈéBÉ®aªzÖ P(r) Ì r ª´_ßT rk0é¢ÍÅå

·tß rkDmax Å½IÉ P(r)0 ÉQß·éBÉ®aªzÖ P(r) ÍêÊIÉ½ÈÖÅéB

®aªzÖ P(r) ªãÌÁ¥ð½³È¢Æ«ÍÇÌæ¤È±Æªl¦çêéÌ¾ë¤©Brk0 Å P(r) ª 0 ÅÈ
Fig. 5(Color online) Detection of conformational exibility
shown in dierent plots. Theoretical calculations of a two­domain molecule with dierent degree of structural order are
shown in q2I(q) vs. q plot, Kratky plot (a) and qI(q) vs. q
plot (b). Unfolded structures are generated by RANCH2)
and their I(q)'s are calculated by CRYSOL2). The q region
in the boxed area (a) reects the structural order: more dis­ordered in the structure, more attened boxed area in theplot. The color of plots corresponds to each molecule shapein (c): folded (black), partially folded (red), and complete­ly unfolded (green), respectively. Both Rg and Dmax ofeach molecule are provided as a reference. Dotted lines arefunctions of q|2 (a) and q|3 (b) according to Porod's
law18), which are used for extrapolation to q.

¢êÍCuNn}Ì·ªª¤Ü­¢ÁÄ¨ç¸Cr
kDmax Å P(r) ª 0 ÅÈ¢êÍCïCÃWÌª¬ÝµÄ¢éÂ\«ªéBàµ P(r) Öª½ÅÈ¯êÎÒÍ½ç©Ìà¾ðüêéKvªë¤5)B® a ª z Ö  P ( r ) Í C Fig. 1 Ì æ ¤ È DAMMIN âDAMMIF ÈÇÌ ab initio fO2,4) É¨¢Äp³êéBÁÉðÍÉe¿·éÌª Dmax ÅéBfOÉ¨¢ÄCTõóÔÌå«³ªfÌ`Ée¿·é©
çÅéB®aªzÖ P(r) Ì¿Í(2)®©çÌ¬pU

p[^CRgCI(0) Æ®aªzÖ P(r) ©ç±o³
êéÊÆªêvµÄ¢é©ÅèÊIÉ»fÅ«éÌÅ¼ÒÆàLÚ·é4,7)iTable 2jBf[^Ì¿CI(q) ÌÍÍCU

ª³¢ÆvíêÄ¢éÌÅë¤BÌÌ`ÉæÁÄÍCI(q) ÅÍ©©¯æ­tBbgµÄ`¿ªÜè½½ñÅ¢é©C_îÈÌæðÂ©ð¦·ÛÉÍCKratky vbg q2I(q) Î qiFig. 5(ajjªñíÉÖÅé15)BFig. 5 ÅÍC¯¶A~m_zñÌ`¿Å\¢óÔªÏíéÆUÈü I(q) ÉÇÌæ¤É½f³êé©ð¦µ½B©ÈèLÑ½`óÌªqÅ

éªCÜ¢éªC¬pUp[^ª¸êÄ¢é±Æªé©çéB®aªzÖ P(r) Ìñ¦ÍsÂÈÌÅ

éB

Å

2.3.3

`¿ZxÌ³ÀóßO»¤\¦ÈOÌK{ÆµÄCZxË¶«ïC±qÔÝìpÌÂ\«ðr·é½ß¡Ì`¿ZxÅf[^è½½ñÅ¢éVRóÔÆêª\¢ªöêÄ¢éóÔCðªèµCUÈü I(q) Ì`¿[ZxÖÌO»¤ð

®SÉ\¢ªöê½óÔÌ 3 ÂÌóÔÅCKratky vbsíÈ­ÄÍÈçÈ¢B`¿ZxðÏ¦Äà RgCI(0)gCÁÉClpÅÍñ¾ªÅå«­ÏíÁÄ¢éiFig.

ªÏíçÈ¯êÎ»ÌÀðLÚ·éB¡_Ì`¿Z

5(ajjBÜ½C®SÉÏ«·éÆ Kratky vbgÅÍ½

xÅf[^ðªè·é±ÆÍ±qÔÝìpðr·é¾çÉÈèCRg ¾¯ÅÍí©çÈ¢`¿ÌÜè½½Ýó

¯ÅÈ­Cf[^ÌM«ÉàÂÈªéBÔªæ­ª©éBãq·é Porod ÌÏ VP ðvZ·éÛÉÍ C q2 I ( q ) ð q ª 0 © ç  Ü Å Ï ª µ È ­ Ä Í È ç ÈÅãÉC¬pp[^ÈÇÌÀ±f[^SÄÉivªv ÉîÃ¢ ½jG[ o[ð\¦· éKvªéBéÍÍÌ q ©ç q2I(q) ð q|2 ÌÖ

GNOM2)ÈÇÌ P(r) vZ\tgÍ Dmax Ìë·ð\¦µiFig. 5(a)É¨¯é_üjÅßµCO»¤ðs¢Ïª·È¢ªCüÍ Dmax ðÏ¦ÄÝÄ Rg Ìlª(2)®©çÌéBÏ«µ½`¿iFig. 5(ajjÅÍ¾ç©ÉO»¤ÌëlÆë·àÅêv·éÍÍÉîÃ« Dmax lÌLªèð·ªå«­ÈÁÄµÜ¤Bµ½ªÁÄCPorod ÌÏvZª¦·±ÆÍLpÅ

¢B»ÀIÉÍC

ÃÅ

é4)B

é½ßÉÍ`¿ªÜè½½ñ¾óÔÅÈ­ÄÍÈç¸C»Ì±Æð¦·½ßÉ Kratky vbgªKvÅéÆ³êÄ¢éBKratky vbgÍCU­x I(q) ÌÏ»ð¦·ÛÉàLpÅ

éBµ©µC¡ñÌKChC

2.4

fO

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Table 2

Recommended representation for data­collection and scattering­derived parameters (Table was modied from Jacques et al., 20127))
Data­collection parameters
Instrument
Beam geometry
Wave length (Å)
q range (Å|1)

BL45_SAXS (SPring­8, Harima)
KB mirrors{guard slits (0.45 mm~0.25 mm)

Exposure time (sec)7~18 frame or 10~18 frame

Concentration range (mg ml|1)
Temperature (K)283

1.54180.009_
0.30
2_10

Structural parameters
I(0) (cm|1) [from P(r)]Rg (Å) [from P(r)]0.114}0.001
14.27}0.03

I(0) (cm|1) (from Guinier)Rg (Å) (from Guinier)0.112}0.001

Dmax (Å)

45}3

Porod volume estimate (Å3)
Dry volume calculated from sequence (Å3)

16500}1000

14.5}0.1

17570

Molecular­mass determination
Partial specic volume (cm3 g|1)
Contrast (Dr~eA|3)

0.724
0.098
14300 (calculated from CRYSOL)

Moloecular mass Mr from sequence
Software employed
Primary data reduction
Data processing

PILATUS2INTPRIMUSQT

Ab initio analysis

DAMMIN

Validation and averaging
Rigid­body modeling

DAMAVER
N/A

Computation of model intensities
Three­dimensional graphics representation

CRYSOLPyMOL

The table was modied from the original paper so as to meet synchrotron experiments.

³\¢fðñÄ·éÛÍC¢©ÈéfOÅëoÍµÄ¢éÌÅvÓÅ

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ÎC Rigid body  f  O Å single t © ç ensemble t

x2 lðo·±ÆàÂ\ÅÖÆp[^ðÇÁµfðÚ×»·éÛÍCÒ©

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®aªzÖ P(r) vZàÜßfOÌ½ßÉgpÈèª¿Åé7)BFigs. 1C2 Åp¢½À±f[^ÍúËõ³êÄ¢éSÄÌ\tgEGAðLÚ·éBTable 1 ÌæÅæ¾³ê½f[^Å¤ÈÀÑÌ

¿µÄ¢éÌÅ x lªå«¢BoíÌâ³ðsÁÄ¢é\tgÅêÎCÇ¤ÓéÜ¤©Ì~ÏªéªC¾ç©ÉÀ±ë·ðß¬]éÌÅCæèæOÒª¼lÌf[^ð»fµâ·­ÈÈ¢e¿àÅÄ¢é©àµêÈ¢B±¤¢Á½_àf[^éBÁÉC(1)®Å¦· x2 lÌè`ÈÇÍÜ¾\tgEGÌ¿É©©íÁÄ­éB¢¸êÉ¹æCx2 lª1.0æèåAÔÅW»³êÄ¢È¢ªàéÌÅÓªKvÅ

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É¬³¢CÈ¢µÍCå«¢êÍ\¢ðÍÌ³«ðÒªLqµÈ­ÄÍÈçÈ¢BÜ½C¡ÌUÈüÉxXgfÌf[^ÆÌ®«KChCÅÍC­È­ÆàxXgfÉÎµÄÍC
x2 lÆÀ± I(q) Î q vbgiFig. 1(ajjCð¦¹Æ³ê
Ä¢éBÁÉwEÍ³¢ªCFig. 4(a) ÅÍ Figs. 1C2 Ìæ¤É f Æ À± lÌ c· v bg DI(q) Iexp (q)|Î·éfOªsíê½ÌÈçCSÄÌ x2 lÆf[^ÉÎ·étBbeBOª¦³êÈ¯êÎÈçÈ¢B
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fÌvl¢©Èé¬pUÌfOÅéÅê¡Ìðª¶Ý·ë¤©çCfÔÌ\¢ÎçÂ«ðLqµÈ­Ä

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ë¤BCRYSOL ÈÇÍ x2 lÅÍÈ­ x lð«éKi»óÔÏÊ NSD (Normalized Spatial Discrepan­¨­×«Å

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gsbNX ¡ ¬pUf[^©çÌfOÉÖ·éoÅKChCðÇÝð­

ßé±Æð©ßÄ¢éBTable 2 ÍCf[^ûWÆUp[^Ì\ÅéBJacques çÌ_¶Ì\ðCúËõªèpÉf[^ûWÆðÍ\tgÌªÌÝÏ¦ÄÝ½àÌ
ÅC­ÜÅáÆµÄl¦Ä¢½¾«½¢BTable 2 ÅÍªqÊÉÖ·édvÈÊ Porod ÌÏ VP ªLÚ³êÄ¢éB
Porod ÌÏ VP ÍU I(q) ©çÈºÌ®ÉîÃ«ßé±ÆªÅ«é18)B
Fig. 6(Color online) Schematic representaion of normalized spa­tial discrepancy (NSD)17). Suppose that two data point sets,
P1 and P2 with dierent resolution d1 and d2, inside which N1
and N2 data points exist. r(p1i, P2) designates the minimum
distance between p1i and all the points in the set P2. In thiscase, the distance between p11 and p21 is indicated.

VP2p2(4)f0±Ì Porod ÌÏ VP Ícy) Æ¢¤Êðp¢é17) BFig. 6 Ìæ¤Èªð\Ìá¤ 2I(0)

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data of xylase and its t to PDB le (1REF). Dotted lines
show Nyquist­Shannon sampling points. (b) x2free and RSAS
as a function of q used for calculation. An arrow suggests thepractical resolution of this modeling.

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1989NåãåwîbHw¤È¨n¶¨HwêUmÛöI¹BHwmB
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wÈ³öB2013NügÉæè»EBéÆMÒÍúËõ July 2013 Vol.26 No.4  225

How to read publication guidelines for structuralmodelling of small­angle scattering data frombiomolecules in solution
Tetsuro FUJISAWA
Abstract

Department of chemistry and biomolecular science, Faculty of Engineering, Gifu
university, 1_1 Yanagido, Gifu City 501_
1193, JAPAN

Small­angle scattering (SAS) technique is now widely used for many structural biological studies.
However, the technical development is so fast and the user community is so expanding that thecommunity requires to establish the minimum reporting for assessing the quality of data andmodels. In 2011, the IUCr Commission on SAS published a paper on the preliminary guidelines forthe representation of biomolecular structures from small­angle scattering data. In 2013, new as­
sessment methods for the data and modeling have been proposed by Rambo & Tainer. This
manuscript overviews these recent important advances for the standardization of SAS modeling,
and introduces them to synchrotron x­ray small­angle scattering users.

226  úËõ July 2013 Vol.26 No.4