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 -'  "Index
HAMPTON RESEARCH
Index
Crystal Screen 2
CS1&2
HAMPTON RESEARCH
PEG/Ion 2
PEG/Ion 1 & 2
HAMPTON RESEARCH
MembFac
HAMPTON RESEARCH
MembFac
FootPrint
Molecular Dimensions
Stura FootPrint Screens
2Wizard 1 & 2 Emerald Bio(Rigaku Reagents) Wizard: Classic 1 
Wizard: Cryo 1 2
Cryo1 & 2 Emerald Bio(Rigaku Reagents)
ProComp
QIAGEN
Protein Complex
PEGsIIQIAGEN
PEGs IIMemG
Molecular Dimensions
MemGold
MemG2
Molecular Dimensions
MemGold2
MemSP
Molecular Dimensions
MemStart & MemPlusKEK&)

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>J6D D. J. Kissick et al., Anal. Chem 82 (2010), 491-497.

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18

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Protein A +PlateWell

0M00020285 F20M00020286
H2Screening kit

scoreIndex #35D
60.5 % (w/v) PEG 8000 1 M Ammonium sulfate

PEGIon2 #3616 % (w/v) PEG 3350 -PEGIon2 #31PEGIon #1116 % (w/v) PEG 3350 2 % (v/v) Tacsimate
20 % (w/v) PEG 3350 0.2 M Potassium iodide
0.05 M Potassium chloride
15 % (w/v) PEG 6000 0.01 M Magnesium chloride
0.1 M Ammonium phosphate
12 % (w/v) PEG 6000 dibasic
12 % (w/v) PEG 6000 0.1 M Sodium chloride

0M00020288

PEGs II #79

0M00020321MembFac #44
MembFac #103 4E0.1 M HEPES pH 7
0.07 M Citric acid pH 3.40.03 M BIS-TRIS propane pH 3.4 0.1 M Sodium acetate pH 4.6
pH 70.1 M TRIS pH 8.5
0.1 M Sodium acetate pH 4.6

15

A

A
A
A-A-

A-

A

Protein A 
PlateWell

0M00020323
0M00020326
0M00020327 D6
0M00020328

Screening kit
PEGIon2 #31
PEGs II #44
PEGs II #7
PEGs II #79
MembFac #10

Protein A +score

D616 % (w/v) PEG 3350 2 % (v/v) Tacsimate
30 % (w/v) PEG 4000 0.2 M Calcium chloride
28 % (w/v) PEG 400 0.2 M Calcium chloride
0.05 M Potassium chloride
15 % (w/v) PEG 6000
0.01 M Magnesium chloride
12 % (w/v) PEG 6000 0.1 M Sodium chloride

3 40.1 M Sodium acetate pH 4.6
0.1 M HEPES pH 7.5
0.1 M HEPES pH 7.5
PEGs II #79
0.1 M Sodium acetate pH 4.6Protein A -1AEA
54μm
AAH BA dragonfly ez-Screen?

https://www.ttplabtech.com/products/
liquid-handling/dragonfly-crystal/
http://www.rigakureagents.com/c-350-ez-screen-builder.aspx

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DIALS (XIA2)
XDS

http://www.ccp4.ac.uk
http://dials.diamond.ac.uk
http://xds.mpimf-heidelberg.mpg.dehttps://xia2.github.io/using_xia2.html
atom=X

tell xia2 to separate anomalous pairs i.e. I(+) I(−) inscaling

pipeline=2dtell xia2 to use MOSFLM and Aimlesspipeline=3dtell xia2 to use XDS and XSCALE

pipeline=3diitell xia2 to use XDS and XSCALE, indexing with peaks
found from all images

pipeline=dials

tell xia2 to use DIALS and Aimless

image=/path/to/an/image.img:start:end

process specific scan

reverse_phi=true or false

set reverse phi

space_group=sg

set the space group, e.g. P21

unit_cell=a,b,c,α,β,γ

set the cell constants

d_min=

set resolution

cc_half=

set CC1/2, Default > 0.5

misigma=set merged I/sigma, Default > 1.0

isigma=set unmerged I/Sigma, Default > 0.25

xinfo=some.xinfo

modified.xinfo use specific input filesmall_molecule=true

process in manner more suited to small molecule data

XIA2%xia2 -3d ../*.img

MTZ file: /gpfs/data/sakamoto/20170212_BL17A/dp4054/xia3d2.58/DEFAULT/NATIVE/SWEEP1/integrate/INTEGRATE_reindex.mtz
For AUTOMATIC/DEFAULT/NATIVEHigh resolution limit
2.59
7.02
2.59
Low resolution limit
43.59
43.59
2.64
Completeness
99.7
100.0
93.5
Multiplicity
6.9
7.0
5.3
I/sigma
10.9
24.5
1.8
Rmerge(I)
0.173
0.051
0.891
Rmerge(I+/-)
0.162
0.048
0.823
Rmeas(I)
0.187
0.055
0.986
Rmeas(I+/-)
0.191
0.056
1.003
Rpim(I)
0.070
0.020
0.412
Rpim(I+/-)
0.099
0.028
0.563
CC half
0.990
0.998
0.618
Wilson B factor
0.000
Anomalous completeness
99.1
99.8
4.4
Anomalous multiplicity
3.6
3.9
2.8
Anomalous correlation-0.086 -0.172 -0.042
Anomalous slope
0.900
0.000
0.000
Total observations
1307530 71634
46379
Total unique
190526 10202
8808
Assuming spacegroup: P 21 21 2
Unit cell:208.160 401.180 73.090
90.000 90.000 90.000
mtz format:
Scaled reflections: /gpfs/data/sakamoto/20170212_BL17A/dp4054/xia3d2.58/DataFiles/AUTOMATIC_DEFAULT_free.mtz
mtz_unmerged format:
Scaled reflections (NATIVE):/gpfs/data/sakamoto/20170212_BL17A/dp4054/xia3d2.58/DataFiles/AUTOMATIC_DEFAULT_scaled_unmerged.mtz
sca format:
Scaled reflections (NATIVE):/gpfs/data/sakamoto/20170212_BL17A/dp4054/xia3d2.58/DataFiles/AUTOMATIC_DEFAULT_scaled.sca
sca_unmerged format:
Scaled reflections (NATIVE):/gpfs/data/sakamoto/20170212_BL17A/dp4054/xia3d2.58/DataFiles/AUTOMATIC_DEFAULT_scaled_unmerged.sca
hkl format:
Processing took 00h 44m 28s
XIA2 used... ccp4 pointless xds xia2
Here are the appropriate citations (BIBTeX in xia-citations.bib.)(1994) Acta Crystallogr. D 50, 760--763
Evans, Philip (2006) Acta Crystallographica Section D 62, 72--82
Kabsch, Wolfgang (2010) Acta Crystallographica Section D 66, 125--132
Winter, G. (2010) Journal of Applied Crystallography 43
Status: normal termination

xia2.txt

xia2.html
Summaryxia2.html
DatasetCCP4iXIA2

CCP4
DIALS
XDS
PHENIX

http://www.ccp4.ac.uk
http://dials.diamond.ac.uk
http://xds.mpimf-heidelberg.mpg.de
https://www.phenix-online.org

CCP4i2XIA2

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