8AA7
Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with a heme coordinated fragment
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-11-26 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.9763 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 80.241, 106.412, 105.677 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.520 - 2.050 |
R-factor | 0.1773 |
Rwork | 0.175 |
R-free | 0.22480 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7pq1 |
RMSD bond length | 0.011 |
RMSD bond angle | 0.889 |
Data reduction software | DIALS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 54.790 | 2.110 |
High resolution limit [Å] | 2.050 | 2.050 |
Rmerge | 0.094 | 0.786 |
Rmeas | 0.098 | 0.820 |
Rpim | 0.027 | 0.234 |
Number of reflections | 28754 | 2190 |
<I/σ(I)> | 15.4 | 1.3 |
Completeness [%] | 100.0 | 100 |
Redundancy | 12.9 | 12.3 |
CC(1/2) | 0.999 | 0.941 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.8 | 277.15 | 0.05M Magnesium chloride hexahydrate, 0.05M Sodium citrate tribasic dihydrate, 0.1M Bis-Tris propane pH7.8, 22.5 % v/v PEG Smear High |