4JQ1
AKR1C2 complex with naproxen
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 | 142.519, 142.519, 205.773 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 105.800 - 1.600 |
| R-factor | 0.1942 |
| Rwork | 0.192 |
| R-free | 0.23633 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | in-house unliganded |
| RMSD bond length | 0.023 |
| RMSD bond angle | 1.995 |
| 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] | 105.800 | 1.690 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Number of reflections | 98708 | |
| <I/σ(I)> | 19.1 | |
| Completeness [%] | 93.8 | 69 |
| Redundancy | 16.5 | 5.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 20% PEG 3350, 0.2 M diammonium-L-tartrate, VAPOR DIFFUSION, SITTING DROP, temperature 291K |
