8ABR
Crystal structure of CYP109A2 from Bacillus megaterium bound with putative ligands hexanoic acid and octanoic acid
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 | 2020-07-14 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.976250 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 78.665, 78.665, 188.019 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.600 - 2.100 |
R-factor | 0.1976 |
Rwork | 0.196 |
R-free | 0.22600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5ofq |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 94.010 | 94.010 | 2.160 |
High resolution limit [Å] | 2.100 | 8.910 | 2.100 |
Rmerge | 0.065 | 0.022 | 2.935 |
Rmeas | 0.066 | 0.022 | 2.990 |
Rpim | 0.013 | 0.005 | 0.567 |
Total number of observations | 922831 | 12057 | 77808 |
Number of reflections | 35461 | 575 | 2830 |
<I/σ(I)> | 27.6 | 124.2 | 1.5 |
Completeness [%] | 100.0 | 99.9 | 100 |
Redundancy | 26 | 21 | 27.5 |
CC(1/2) | 1.000 | 1.000 | 0.695 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 294 | 0.4-0.55 M ammonium sulfate, 1.05-1.2 M lithium sulfate and 0.1 M sodium citrate buffer, pH 5.5 |