4J6B
The 2.2 A crystal structure of CYP154C5 from Nocardia farcinica in complex with pregnenolone
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | BRUKER AXS MICROSTAR |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2011-08-09 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.5418 |
Spacegroup name | H 3 |
Unit cell lengths | 103.120, 103.120, 217.830 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 82.630 - 2.200 |
R-factor | 0.1581 |
Rwork | 0.156 |
R-free | 0.20240 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | PDB-entry 1GWI |
RMSD bond length | 0.010 |
RMSD bond angle | 1.658 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.20) |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 82.630 | 43.743 | 2.320 |
High resolution limit [Å] | 2.200 | 6.960 | 2.200 |
Rmerge | 0.036 | 0.559 | |
Total number of observations | 8461 | 36636 | |
Number of reflections | 43848 | ||
<I/σ(I)> | 10.5 | 14.6 | 3.3 |
Completeness [%] | 100.0 | 99.7 | 100 |
Redundancy | 5.9 | 6.1 | 5.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | 0.3 M MgCHO2 , pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K |