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5QLE

Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure C2_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 lengths117.632, 64.719, 74.490
Unit cell angles90.00, 125.84, 90.00
Refinement procedure
Resolution34.787 - 1.954
R-factor0.2369
Rwork0.236
R-free0.27670
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.010
RMSD bond angle1.331
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]34.79034.7902.000
High resolution limit [Å]1.9508.9501.950
Rmerge0.0640.0370.665
Rmeas0.0740.0430.769
Rpim0.0360.0220.380
Total number of observations13221112427995
Number of reflections320893332029
<I/σ(I)>8.318.71.2
Completeness [%]97.290.189
Redundancy4.13.73.9
CC(1/2)0.9980.9950.840
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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