4J6C
The 1.9 A crystal structure of CYP154C5 from Nocardia farcinica in complex with progesterone
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | BRUKER AXS MICROSTAR |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2011-08-07 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.5418 |
Spacegroup name | H 3 |
Unit cell lengths | 102.999, 102.999, 217.860 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 82.550 - 1.900 |
R-factor | 0.1942 |
Rwork | 0.192 |
R-free | 0.23840 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | preliminary solved structure of PDB-entry 4J6B |
RMSD bond length | 0.013 |
RMSD bond angle | 1.607 |
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] | 82.550 | 42.008 | 2.000 |
High resolution limit [Å] | 1.900 | 6.010 | 1.900 |
Rmerge | 0.034 | 0.382 | |
Total number of observations | 13139 | 56486 | |
Number of reflections | 67934 | ||
<I/σ(I)> | 10.9 | 15.4 | 4.1 |
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 | 0.2 M MgCHO2 , pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K |