5O72
17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal quinoline based 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 | 2016-12-10 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | I 4 2 2 |
Unit cell lengths | 92.151, 92.151, 133.191 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.575 - 1.910 |
R-factor | 0.1718 |
Rwork | 0.170 |
R-free | 0.21270 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5en4 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.042 |
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 | 2.030 |
High resolution limit [Å] | 1.910 | 1.910 |
Number of reflections | 22541 | 3581 |
<I/σ(I)> | 18.06 | 3.95 |
Completeness [%] | 99.7 | 99.7 |
Redundancy | 8.3 | 8.6 |
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% |