6ZR6
17beta-hydroxysteroid dehydrogenase type 14 variant S205 in complex with non-steroidal 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 | 2019-12-07 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | I 4 2 2 |
Unit cell lengths | 91.102, 91.102, 132.098 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.120 - 1.500 |
R-factor | 0.153 |
Rwork | 0.152 |
R-free | 0.17980 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5icm |
RMSD bond length | 0.005 |
RMSD bond angle | 0.815 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.590 |
High resolution limit [Å] | 1.500 | 1.500 |
Number of reflections | 44723 | 7128 |
<I/σ(I)> | 26 | |
Completeness [%] | 99.9 | |
Redundancy | 8.7 | |
CC(1/2) | 1.000 | 0.920 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.1 | 291.15 | PEG6000 23% w/v HEPES 0.1 M DMSO 2.5% 2-hydroxypropyl-gamma-cyclodextrin 5mM |