5OFQ
Crystal structure of substrate-free CYP109A2 from Bacillus megaterium
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-2 |
Synchrotron site | ESRF |
Beamline | ID23-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-04-07 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.873 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 77.125, 155.534, 158.151 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.927 - 2.700 |
R-factor | 0.2264 |
Rwork | 0.224 |
R-free | 0.27510 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5l90 |
RMSD bond length | 0.018 |
RMSD bond angle | 1.418 |
Data reduction software | XDS |
Data scaling software | Aimless (0.2.8) |
Phasing software | PHASER (2.5.5) |
Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 52.030 | 52.030 | 2.780 |
High resolution limit [Å] | 2.700 | 11.130 | 2.700 |
Rmerge | 0.112 | 0.026 | 1.025 |
Rmeas | 0.124 | 0.028 | 1.126 |
Rpim | 0.050 | 0.011 | 0.458 |
Number of reflections | 51368 | ||
<I/σ(I)> | 12.4 | ||
Completeness [%] | 97.3 | 91.1 | 98.5 |
Redundancy | 5.6 | 5.6 | 5.7 |
CC(1/2) | 0.996 | 0.999 | 0.523 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 1.9M ammonium sulfate, 0.1M HEPES pH 7.5, 2% (v/v) PEG400 |