5O6O
17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal 2,6-pyridinketone inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-11-24 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9184 |
| Spacegroup name | I 4 2 2 |
| Unit cell lengths | 91.371, 91.371, 133.290 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.685 - 1.450 |
| R-factor | 0.1528 |
| Rwork | 0.152 |
| R-free | 0.16660 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5en4 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.039 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.540 |
| High resolution limit [Å] | 1.450 | 1.450 |
| Number of reflections | 50086 | 7930 |
| <I/σ(I)> | 18.13 | 3.91 |
| Completeness [%] | 99.8 | 99.3 |
| Redundancy | 8.6 | 8.2 |
| CC(1/2) | 0.864 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | PEG 6000 20%; HEPES 0.1 M pH 7.00; DMSO 5% |
