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2V0M

Crystal structure of human P450 3A4 in complex with ketoconazole

Replaces:  2J0C
Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsESRF BEAMLINE ID29
Synchrotron siteESRF
BeamlineID29
Temperature [K]100
Detector technologyCCD
Collection date2005-02-11
DetectorADSC CCD
Spacegroup nameC 1 2 1
Unit cell lengths228.942, 66.363, 146.419
Unit cell angles90.00, 102.80, 90.00
Refinement procedure
Resolution30.000 - 2.800
R-factor0.22
Rwork0.218
R-free0.27100
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)1w0e
RMSD bond length0.080
RMSD bond angle1.175
Data reduction softwareMOSFLM
Data scaling softwareSCALA
Phasing softwareMOLREP
Refinement softwareREFMAC (5.2)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]29.8002.870
High resolution limit [Å]2.8002.800
Rmerge0.1000.380
Number of reflections52714
<I/σ(I)>7.65.5
Completeness [%]98.898.1
Redundancy3.73.6
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP7.2HANGING DROP CRYSTALLISATION USING 1:1 RATIO OF PROTEIN AT 20-27 MG/ML IN A SOLUTION CONTAINING 50 MM POTASSIUM PHOSPHATE PH 7.2, 0.2 MM POTASSIUM CHLORIDE, 20% (V/V) GLYCEROL, 2 MM DITHIOTHREITOL, 1MM EDTA

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