4RUT
crystal structure of murine cyclooxygenase-2 with 13-methyl-arachidonic Acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-C |
Synchrotron site | APS |
Beamline | 24-ID-C |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-07-24 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.97918 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 215.796, 121.539, 134.943 |
Unit cell angles | 90.00, 123.60, 90.00 |
Refinement procedure
Resolution | 112.393 - 2.160 |
R-factor | 0.1775 |
Rwork | 0.176 |
R-free | 0.22410 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3NT1 chain A |
RMSD bond length | 0.013 |
RMSD bond angle | 1.453 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASES |
Refinement software | PHENIX ((phenix.refine: 1.9_1692)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 112.400 | 2.240 |
High resolution limit [Å] | 2.160 | 2.160 |
Rmerge | 0.136 | 1.350 |
Number of reflections | 152390 | |
<I/σ(I)> | 10.12 | 1.48 |
Completeness [%] | 98.1 | 95.94 |
Redundancy | 5.7 | 5.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 291 | 50 mM EPPS pH 8.0, 20~25% PEG MME 550, 80~120 mM MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 291K |