3R94
AKR1C3 complex with flurbiprofen
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 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 56.865, 63.770, 95.666 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.420 - 2.013 |
| R-factor | 0.17774 |
| Rwork | 0.175 |
| R-free | 0.22140 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2fgb |
| RMSD bond length | 0.023 |
| RMSD bond angle | 1.936 |
| 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] | 19.490 | 2.120 |
| High resolution limit [Å] | 2.013 | 2.013 |
| Rmerge | 0.097 | 0.515 |
| Number of reflections | 23287 | |
| <I/σ(I)> | 14.4 | 3.6 |
| Completeness [%] | 98.2 | 92 |
| Redundancy | 7 | 6.7 |
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 |
