6ZT2
17beta-hydroxysteroid dehydrogenase type 14 variant S205 in complex with 3-chloro-2,6-difluorophenol
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 | 91.171, 91.171, 133.470 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.370 - 1.950 |
R-factor | 0.1772 |
Rwork | 0.175 |
R-free | 0.21570 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5icm |
RMSD bond length | 0.007 |
RMSD bond angle | 0.849 |
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 | 2.060 |
High resolution limit [Å] | 1.950 | 1.950 |
Number of reflections | 20921 | 3271 |
<I/σ(I)> | 15.1 | |
Completeness [%] | 99.7 | |
Redundancy | 8.5 | |
CC(1/2) | 0.990 | 0.890 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | HEPES 0.1M pH 7 PEG6000 25% w/v DMSO 2.5% 2-hydroxypropyl-beta-cyclodextrin 5mM |