4JBT
The 2.2 A crystal structure of CYP154C5 from Nocardia farcinica in complex with androstenedione
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | BRUKER AXS MICROSTAR |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2011-07-11 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.5418 |
Spacegroup name | H 3 |
Unit cell lengths | 102.800, 102.800, 217.520 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 51.400 - 2.200 |
R-factor | 0.1867 |
Rwork | 0.183 |
R-free | 0.24770 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.256 |
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] | 82.393 | 51.400 | 2.320 |
High resolution limit [Å] | 2.200 | 6.960 | 2.200 |
Rmerge | 0.035 | 0.339 | |
Total number of observations | 3470 | 11875 | |
Number of reflections | 40488 | ||
<I/σ(I)> | 7.6 | 16 | 2.4 |
Completeness [%] | 93.0 | 93.9 | 82.8 |
Redundancy | 2.4 | 2.7 | 2.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | 0.2 M MgCHO2 in the reservoir, condition mixed 1:1 from protein stock and reservoir, cocrystallisation with steroid , pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K |