3R8G
AKR1C3 complex with ibuprofen
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 | 57.794, 64.533, 96.177 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.730 - 1.799 |
| R-factor | 0.17623 |
| Rwork | 0.174 |
| R-free | 0.21348 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2fgb |
| RMSD bond length | 0.024 |
| RMSD bond angle | 1.881 |
| 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] | 19.730 | 1.900 |
| High resolution limit [Å] | 1.799 | 1.799 |
| Rmerge | 0.074 | 0.576 |
| Number of reflections | 34038 | |
| <I/σ(I)> | 17.3 | 3.3 |
| Completeness [%] | 99.7 | 98.8 |
| Redundancy | 7 | 7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 275 | 200 mM sodium acetate, 20% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 275K |
