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5QMP

Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure F7_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 lengths117.622, 64.589, 74.388
Unit cell angles90.00, 125.77, 90.00
Refinement procedure
Resolution47.716 - 2.005
R-factor0.2483
Rwork0.246
R-free0.31330
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.010
RMSD bond angle1.435
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]47.72047.7202.060
High resolution limit [Å]2.0108.9702.010
Rmerge0.0510.0210.671
Rmeas0.0590.0240.771
Rpim0.0290.0120.376
Total number of observations12336812668680
Number of reflections301833502137
<I/σ(I)>11.734.11.4
Completeness [%]99.095.494.8
Redundancy4.13.64.1
CC(1/2)0.9990.9990.817
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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