DOI: 10.5281/zenodo.10891770
title: Massive Compression for High Data Rate Macromolecular Crystallography (HDRMX): Impact on Diffraction Data and Subsequent Structural Analysis: Subset with data from 2 deposited PDBs.

description: Diffraction data from a lysozyme crystal. Data collected at 7.5 keV at the AMX beamline, NSLS-II. 360 degrees were collected, with 0.2 deg per frame. This data set contains 2 folders; 1 from uncompressed data and 1 from data compressed using lossy compression as follow: frames were summed (2x), pixels were binned (2x) and Hcompress with level 24 was applied to uncompressed data. 
description: Each data set was used to solve the S_SAD structure of the HEWL using standard MX data analysis packages. Additional lossy compressions including some with compression ratios of 2500 were used in the to be published study. The 2 PDB codes resulting from SAD phases and subsequent structure refinement are:  

9B7F.PDB for the uncompressed set

9B7E.PDB for the Bin2Sum2Hcompress24 set
description: Facility: NSLS-II

Beamline: AMX (17-ID-1) 

Detector: DECTRIS EIGER X 9M 

 

 
description: XDS.INP file for the "uncompressed" data below 

JOB=XYCORR INIT COLSPOT IDXREF DEFPIX INTEGRATE CORRECTREFINE(IDXREF)=CELL AXIS ORIENTATION POSITION BEAMREFINE(INTEGRATE)= POSITION BEAM ORIENTATION CELLREFINE(CORRECT)=CELL AXIS ORIENTATION POSITION BEAM

NAME_TEMPLATE_OF_DATA_FRAMES=CBFs/lyso_ssad_7500eV??????.cbf

MAXIMUM_NUMBER_OF_PROCESSORS=99MAXIMUM_NUMBER_OF_JOBS=8

MAXIMUM_ERROR_OF_SPOT_POSITION= 2.0MINIMUM_FRACTION_OF_INDEXED_SPOTS= 0.5

DATA_RANGE=1 1800BACKGROUND_RANGE=1 26SPOT_RANGE=1 25SPOT_RANGE=213 237SPOT_RANGE=451 475

STARTING_ANGLE=150.000TRUSTED_REGION=0.0 1.41X-RAY_WAVELENGTH=1.65312OSCILLATION_RANGE=0.200

DETECTOR_DISTANCE=100.003344DIRECTION_OF_DETECTOR_X-AXIS=1.00000 0.00000 0.00000DIRECTION_OF_DETECTOR_Y-AXIS=0.00000 1.00000 0.00000FRACTION_OF_POLARIZATION=0.999INCIDENT_BEAM_DIRECTION=-0.000 -0.000 0.605

DETECTOR=EIGERMINIMUM_VALID_PIXEL_VALUE=0QX=0.0750QY=0.0750NX=3110NY=3269ORGX=1571.50ORGY=1567.30SENSOR_THICKNESS=0.450

OVERLOAD=44989POLARIZATION_PLANE_NORMAL=0.000 1.000 0.000ROTATION_AXIS=1.00000 0.00000 0.00000
description: XDS.INP for the binx2 sumx2 Hcompress24 data below 

REFINE(IDXREF)=CELL AXIS ORIENTATION POSITION BEAMREFINE(INTEGRATE)= POSITION BEAM ORIENTATION CELLREFINE(CORRECT)=CELL AXIS ORIENTATION POSITION BEAM

NAME_TEMPLATE_OF_DATA_FRAMES=CBFs/Ly_by2sbin2_u2hdecomps24_01_22013_??????.cbf EIGER

MAXIMUM_NUMBER_OF_PROCESSORS=10MAXIMUM_NUMBER_OF_JOBS=4

MAXIMUM_ERROR_OF_SPOT_POSITION= 2.0MINIMUM_FRACTION_OF_INDEXED_SPOTS= 0.4

DATA_RANGE=1 900BACKGROUND_RANGE=1 13SPOT_RANGE=1 12SPOT_RANGE=106 118SPOT_RANGE=225 237

STARTING_ANGLE=150.000TRUSTED_REGION=0.0 1.41X-RAY_WAVELENGTH=1.65312OSCILLATION_RANGE=0.400

DETECTOR_DISTANCE=100.003344DIRECTION_OF_DETECTOR_X-AXIS=1.00000 0.00000 0.00000DIRECTION_OF_DETECTOR_Y-AXIS=0.00000 1.00000 0.00000FRACTION_OF_POLARIZATION=0.999INCIDENT_BEAM_DIRECTION=-0.000 -0.000 0.605

DETECTOR=EIGERMINIMUM_VALID_PIXEL_VALUE=0QX=0.150QY=0.150NX=1556NY=1635ORGX=785.75ORGY=783.65SENSOR_THICKNESS=0.450

OVERLOAD=44989POLARIZATION_PLANE_NORMAL=0.000 1.000 0.000ROTATION_AXIS=1.00000 0.00000 0.00000

UNTRUSTED_RECTANGLE=516 520 0 1634UNTRUSTED_RECTANGLE=1036 1039 0 1634UNTRUSTED_RECTANGLE=0 1555 258 275UNTRUSTED_RECTANGLE=0 1555 533 550UNTRUSTED_RECTANGLE=0 1555 809 826UNTRUSTED_RECTANGLE=0 1555 1084 1101UNTRUSTED_RECTANGLE=0 1555 1360 1377