5XA3
Crystal Structure of P450BM3 with Benzyloxycarbonyl-L-prolyl-L-phenylalanine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SPRING-8 BEAMLINE BL26B2 |
Synchrotron site | SPring-8 |
Beamline | BL26B2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-11-25 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 126.234, 58.522, 145.952 |
Unit cell angles | 90.00, 90.02, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.200 |
R-factor | 0.222 |
Rwork | 0.221 |
R-free | 0.25300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3wsp |
RMSD bond length | 0.007 |
RMSD bond angle | 1.159 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 145.950 | 2.280 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.090 | 0.366 |
Number of reflections | 105865 | |
<I/σ(I)> | 6.9 | |
Completeness [%] | 97.1 | 95.3 |
Redundancy | 2.4 | 2.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.9 | 293 | 75mM Tris-HCl (pH7.9), 0.1% (v/v) dimethyl sulfoxide, 0.1mM Benzyloxycarbonyl-L-prolyl-L-phenylalanine, 60mM MgCl, 10.5% (w/v) PEG 8000 |