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5QMQ

Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure F8_1)

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron siteAustralian Synchrotron
BeamlineMX1
Temperature [K]100
Detector technologyCCD
Collection date2018-04-18
DetectorADSC QUANTUM 210r
Wavelength(s)0.95370
Spacegroup nameC 1 2 1
Unit cell lengths117.924, 64.601, 74.354
Unit cell angles90.00, 125.80, 90.00
Refinement procedure
Resolution32.300 - 1.897
R-factor0.2486
Rwork0.248
R-free0.27690
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.010
RMSD bond angle1.465
Data reduction softwareXDS
Data scaling softwareAimless (0.5.32)
Phasing softwareMOLREP
Refinement softwarePHENIX (1.9_1692)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]34.78034.7801.940
High resolution limit [Å]1.8909.0801.890
Rmerge0.0550.0280.405
Rmeas0.0630.0320.468
Rpim0.0310.0160.231
Total number of observations14540912218511
Number of reflections354893322146
<I/σ(I)>9.623.92.3
Completeness [%]98.193.493.6
Redundancy4.13.74
CC(1/2)0.9990.9980.776
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP6.129311-13% PEG 8000 5-7.5% GLYCEROL 1 MM CUCL2 100 MM SODIUM CACODYLATE

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