7ZEJ
Crystal structure of the human MGC45594 gene product in complex with celecoxib.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-01-20 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9763 |
Spacegroup name | P 1 |
Unit cell lengths | 46.830, 51.410, 75.880 |
Unit cell angles | 93.86, 91.48, 101.29 |
Refinement procedure
Resolution | 16.760 - 1.790 |
Rwork | 0.185 |
R-free | 0.23370 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2c0c |
RMSD bond length | 0.008 |
RMSD bond angle | 1.580 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 16.760 | 1.890 |
High resolution limit [Å] | 1.790 | 1.790 |
Rmerge | 0.052 | 0.226 |
Number of reflections | 101296 | 6992 |
<I/σ(I)> | 8.3 | |
Completeness [%] | 85.8 | |
Redundancy | 1.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.5M NA MALONATE pH 7.0, 0.25W/V JEFFAMINE ED 2001 pH 7.0 HEPES pH 8.0 |