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5B2V

Crystal Structure of P450BM3 with N-perfluorohexanoyl-L-tryptophan

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSPRING-8 BEAMLINE BL26B1
Synchrotron siteSPring-8
BeamlineBL26B1
Temperature [K]100
Detector technologyCCD
Collection date2014-07-02
DetectorRIGAKU SATURN A200
Wavelength(s)1.000
Spacegroup nameP 1 21 1
Unit cell lengths58.881, 147.491, 64.247
Unit cell angles90.00, 98.23, 90.00
Refinement procedure
Resolution19.910 - 2.300
R-factor0.2172
Rwork0.215
R-free0.25460
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)3wsp
RMSD bond length0.006
RMSD bond angle0.935
Data scaling softwareSCALEPACK
Phasing softwareMOLREP (11.0.05)
Refinement softwareREFMAC (5.7.0029)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]50.00050.0002.380
High resolution limit [Å]2.3004.9502.300
Rmerge0.0540.0270.384
Number of reflections42832
<I/σ(I)>18.9
Completeness [%]89.398.689.1
Redundancy3.23.63.2
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP7.929375mM Tris-HCl (pH7.9), 50uM N-perfluorohexanoyl L-tryptophan, 0.5% (v/v) dimethyl sulfoxide, 100mM MgCl, 10.0% (w/v) PEG 8000

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