3WSP
Crystal Structure of P450BM3 with N-perfluorononanoyl-L-tryptophan
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 | 2013-12-16 |
Detector | MAR225 |
Wavelength(s) | 1.000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 58.875, 145.392, 63.029 |
Unit cell angles | 90.00, 97.06, 90.00 |
Refinement procedure
Resolution | 19.960 - 1.800 |
R-factor | 0.176 |
Rwork | 0.174 |
R-free | 0.21220 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1zo9 |
RMSD bond length | 0.015 |
RMSD bond angle | 1.099 |
Data reduction software | DENZO |
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] | 20.000 | 20.000 | 1.860 |
High resolution limit [Å] | 1.800 | 3.870 | 1.800 |
Rmerge | 0.059 | 0.031 | 0.300 |
Number of reflections | 91778 | ||
<I/σ(I)> | 11.7 | ||
Completeness [%] | 94.9 | 99.6 | 98.5 |
Redundancy | 3.2 | 3.4 | 3.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.9 | 293 | 75mM Tris-HCl (pH7.9), 50uM N-perfluorononanoyl L-tryptophan, 0.5% (v/v) dimethyl sulfoxide, 105mM MgCl and 10.5% (w/v) PEG 8000, VAPOR DIFFUSION, SITTING DROP, temperature 293K |