6HQM
Crystal structure of GcoA F169I bound to guaiacol
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-05-20 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.9795 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 105.210, 105.210, 112.545 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 52.605 - 1.850 |
R-factor | 0.1619 |
Rwork | 0.161 |
R-free | 0.17990 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5ncb |
RMSD bond length | 0.009 |
RMSD bond angle | 1.042 |
Data reduction software | xia2 |
Data scaling software | xia2 |
Phasing software | PHASER |
Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 56.250 | 1.900 |
High resolution limit [Å] | 1.850 | 1.850 |
Number of reflections | 54123 | |
<I/σ(I)> | 10.4 | 2.6 |
Completeness [%] | 100.0 | |
Redundancy | 12.7 | |
CC(1/2) | 1.000 | 0.849 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 289 | Sodium malonate, HEPES, guaiacol. |