7BW1
Crystal structure of Steroid 5-alpha-reductase 2 in complex with Finasteride
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-D |
Synchrotron site | APS |
Beamline | 23-ID-D |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-08-21 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.979 |
Spacegroup name | P 6 2 2 |
Unit cell lengths | 107.449, 107.449, 103.372 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 35.171 - 2.800 |
R-factor | 0.2406 |
Rwork | 0.239 |
R-free | 0.26460 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.003 |
RMSD bond angle | 0.765 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 40.000 | 40.000 | 2.850 |
High resolution limit [Å] | 2.800 | 7.580 | 2.800 |
Rmerge | 0.248 | 0.083 | 1.274 |
Rmeas | 0.261 | 0.090 | 1.380 |
Rpim | 0.079 | 0.032 | 0.515 |
Number of reflections | 9161 | 536 | 436 |
<I/σ(I)> | 3.7 | ||
Completeness [%] | 99.7 | 99.1 | 100 |
Redundancy | 9.6 | 8.5 | 6.8 |
CC(1/2) | 0.999 | 0.415 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | LIPIDIC CUBIC PHASE | 293 | 30% v/v PEG600, 100mM tris-sodium citrate ph5.0, 100mM sodium chloride, 100mM Lithium sulfate |