3TK3
Cytochrome P450 2B4 mutant L437A in complex with 4-(4-chlorophenyl)imidazole
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL11-1 |
Synchrotron site | SSRL |
Beamline | BL11-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-07-02 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 0.98 |
Spacegroup name | P 3 |
Unit cell lengths | 232.910, 232.910, 56.960 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 50.426 - 2.800 |
R-factor | 0.1954 |
Rwork | 0.193 |
R-free | 0.24080 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1suo |
RMSD bond length | 0.016 |
RMSD bond angle | 1.356 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.9) |
Phasing software | PHASER (2.1.4) |
Refinement software | PHENIX (1.6.4_486) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 76.240 | 76.296 | 2.990 |
High resolution limit [Å] | 2.800 | 8.980 | 2.800 |
Rmerge | 0.201 | 0.080 | 0.857 |
Total number of observations | 11712 | 49844 | |
Number of reflections | 84142 | ||
<I/σ(I)> | 5.1 | 7 | 0.9 |
Completeness [%] | 99.4 | 99.8 | 98.6 |
Redundancy | 4.4 | 4.5 | 4.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 291 | 0.1 M MES, 20% (w/v) PEG 8000, 0.2 M calcium acetate, pH 6.0, vapor diffusion, sitting drop, temperature 291K |