4DZ5
W227F active site mutant of AKR1C3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-11-15 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 58.084, 64.114, 97.264 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 53.530 - 1.700 |
| R-factor | 0.1759 |
| Rwork | 0.175 |
| R-free | 0.19425 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2fgb |
| RMSD bond length | 0.024 |
| RMSD bond angle | 2.311 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 97.260 | 1.790 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.118 | 0.795 |
| Number of reflections | 40759 | |
| <I/σ(I)> | 25.4 | 5.2 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 29.3 | 29.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.55 | 293 | 0.2 M sodium acetate, 20% PEG 3350, pH 7.55, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
