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5QNH

Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure Phaux_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 lengths117.491, 63.759, 74.808
Unit cell angles90.00, 126.19, 90.00
Refinement procedure
Resolution47.413 - 2.211
R-factor0.2236
Rwork0.221
R-free0.27090
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.010
RMSD bond angle1.311
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]34.76034.7602.210
High resolution limit [Å]2.1409.1002.140
Rmerge0.0570.0220.672
Rmeas0.0660.0260.769
Rpim0.0320.0130.370
Total number of observations10302013028147
Number of reflections246033481944
<I/σ(I)>11.835.71.5
Completeness [%]98.79895.5
Redundancy4.23.74.2
CC(1/2)0.9990.9960.795
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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