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8I0C

Crystal structure of Aldo-keto reductase 1C3 complexed with compound S0703

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSSRF BEAMLINE BL02U1
Synchrotron siteSSRF
BeamlineBL02U1
Temperature [K]100
Detector technologyPIXEL
Collection date2021-12-02
DetectorDECTRIS EIGER2 S 9M
Wavelength(s)0.97914
Spacegroup nameP 1
Unit cell lengths49.209, 49.921, 83.843
Unit cell angles74.54, 74.12, 61.65
Refinement procedure
Resolution32.169 - 2.330
R-factor0.1858
Rwork0.182
R-free0.26190
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.008
RMSD bond angle1.070
Data reduction softwareDIALS
Data scaling softwareDIALS
Phasing softwareMOLREP
Refinement softwarePHENIX ((1.13_2998: ???))
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]43.3602.390
High resolution limit [Å]2.3302.330
Number of reflections274451999
<I/σ(I)>6.4
Completeness [%]96.3
Redundancy1.9
CC(1/2)0.9400.709
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP291MES pH 6.0, Ammonium chloride, PEG 6000

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