7JXT
Ovine COX-1 in complex with the subtype-selective derivative 2a
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-12-13 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 65 |
Unit cell lengths | 181.600, 181.600, 103.401 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 14.990 - 3.350 |
R-factor | 0.2117 |
Rwork | 0.210 |
R-free | 0.24990 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5wbe |
RMSD bond length | 0.003 |
RMSD bond angle | 0.635 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.18) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 3.470 |
High resolution limit [Å] | 3.350 | 3.350 |
Rpim | 0.069 | 0.436 |
Number of reflections | 27285 | 1397 |
<I/σ(I)> | 31.7 | 2.3 |
Completeness [%] | 97.8 | 96.9 |
Redundancy | 4.4 | 3.7 |
CC(1/2) | 0.960 | 0.330 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 296 | 0.5-0.9 M LiCl, 0.7 M sodium citrate pH 6.5, 1 mM sodium azide and 0.3 %(w/v) beta-OG |