5B2V
Crystal Structure of P450BM3 with N-perfluorohexanoyl-L-tryptophan
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SPRING-8 BEAMLINE BL26B1 |
Synchrotron site | SPring-8 |
Beamline | BL26B1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-07-02 |
Detector | RIGAKU SATURN A200 |
Wavelength(s) | 1.000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 58.881, 147.491, 64.247 |
Unit cell angles | 90.00, 98.23, 90.00 |
Refinement procedure
Resolution | 19.910 - 2.300 |
R-factor | 0.2172 |
Rwork | 0.215 |
R-free | 0.25460 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3wsp |
RMSD bond length | 0.006 |
RMSD bond angle | 0.935 |
Data scaling software | SCALEPACK |
Phasing software | MOLREP (11.0.05) |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.380 |
High resolution limit [Å] | 2.300 | 4.950 | 2.300 |
Rmerge | 0.054 | 0.027 | 0.384 |
Number of reflections | 42832 | ||
<I/σ(I)> | 18.9 | ||
Completeness [%] | 89.3 | 98.6 | 89.1 |
Redundancy | 3.2 | 3.6 | 3.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.9 | 293 | 75mM Tris-HCl (pH7.9), 50uM N-perfluorohexanoyl L-tryptophan, 0.5% (v/v) dimethyl sulfoxide, 100mM MgCl, 10.0% (w/v) PEG 8000 |