6ZDI
17beta-hydroxysteroid dehydrogenase type 14 variant S205 in complex with 2-fluoro-5-nitrophenol
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 | 2019-01-12 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | I 4 2 2 |
Unit cell lengths | 91.254, 91.254, 133.167 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.340 - 2.130 |
R-factor | 0.2138 |
Rwork | 0.211 |
R-free | 0.26230 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5icm |
RMSD bond length | 0.007 |
RMSD bond angle | 0.893 |
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 | 2.260 |
High resolution limit [Å] | 2.130 | 2.130 |
Number of reflections | 16003 | 2517 |
<I/σ(I)> | 14.47 | |
Completeness [%] | 99.3 | |
Redundancy | 8 | |
CC(1/2) | 0.990 | 0.940 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.1 | 291.15 | PEG6000 27% w/v HEPES 1M DMSO 2.5% 2-hydroxypropyl-betaczclodextrin 5mM |