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5QML

Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure F3_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 lengths117.079, 64.674, 74.309
Unit cell angles90.00, 125.73, 90.00
Refinement procedure
Resolution34.745 - 2.195
R-factor0.2341
Rwork0.232
R-free0.28830
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.011
RMSD bond angle1.500
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]47.52047.5202.260
High resolution limit [Å]2.1909.0402.190
Rmerge0.0620.0270.358
Rmeas0.0720.0320.412
Rpim0.0350.0160.202
Total number of observations9405112787644
Number of reflections229333461904
<I/σ(I)>10.226.42.6
Completeness [%]98.696.694.7
Redundancy4.13.74
CC(1/2)0.9980.9980.871
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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