3UGR
AKR1C3 complex with indomethacin at pH 6.8
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 | 2011-10-29 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.978688 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 55.957, 63.287, 96.394 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.390 - 1.650 |
| R-factor | 0.1706 |
| Rwork | 0.169 |
| R-free | 0.20318 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2fgb |
| RMSD bond length | 0.025 |
| RMSD bond angle | 2.123 |
| 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] | 96.390 | 1.740 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.071 | 0.623 |
| Number of reflections | 42119 | |
| <I/σ(I)> | 39.3 | 6.3 |
| Completeness [%] | 99.7 | 98.2 |
| Redundancy | 28.6 | 27.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 200mM sodium acetate, 20% MPEG 5000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
