4JTR
AKR1C2 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 | 2012-09-29 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 145.051, 145.051, 202.474 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 19.820 - 1.300 |
| R-factor | 0.14064 |
| Rwork | 0.139 |
| R-free | 0.16823 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1xjb |
| RMSD bond length | 0.024 |
| RMSD bond angle | 2.319 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.820 | 1.370 |
| High resolution limit [Å] | 1.300 | 1.300 |
| Number of reflections | 197432 | |
| Completeness [%] | 98.9 | 94.4 |
| Redundancy | 18.9 | 8.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.9 | 293 | 20% peg 3350, 0.2 M diammonium tartrate, pH 5.9, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
