6TO2
Crystal structure of CYP154C5 from Nocardia farcinica in complex with 5alpha-Androstan-3-one
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06SA |
Synchrotron site | SLS |
Beamline | X06SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-11-02 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.0 |
Spacegroup name | H 3 |
Unit cell lengths | 103.411, 103.411, 218.210 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 82.850 - 2.000 |
R-factor | 0.2094 |
Rwork | 0.207 |
R-free | 0.24880 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4j6d |
Data reduction software | DIALS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHENIX |
Refinement software | PHENIX (dev-3707) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 82.850 | 82.850 | 2.050 |
High resolution limit [Å] | 2.000 | 8.940 | 2.000 |
Rmerge | 0.240 | 0.108 | 2.894 |
Rmeas | 0.252 | 0.113 | 3.055 |
Rpim | 0.077 | 0.033 | 0.967 |
Total number of observations | 618378 | 7515 | 41683 |
Number of reflections | 58738 | 666 | 4306 |
<I/σ(I)> | 6.2 | 18.2 | 1.2 |
Completeness [%] | 99.9 | 99.7 | 99.9 |
Redundancy | 10.5 | 11.3 | 9.7 |
CC(1/2) | 0.995 | 0.996 | 0.547 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.1M BIS-TRIS pH 6.5 0.2M ammonium sulfate 25% (w/v) PEG3350 |