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 |
