3R8H
AKR1C3 complex with zomepirac
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-03-14 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.979417 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 57.294, 64.035, 95.983 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.500 - 1.900 |
| R-factor | 0.16631 |
| Rwork | 0.164 |
| R-free | 0.20430 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2fgb |
| RMSD bond length | 0.026 |
| RMSD bond angle | 2.013 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.580 | 2.000 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.109 | 0.705 |
| Number of reflections | 28113 | |
| <I/σ(I)> | 21.2 | 4.9 |
| Completeness [%] | 98.7 | 98.1 |
| Redundancy | 14.6 | 14.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
