6UFS
Crystal structure of ketosteroid isomerase from Pseudomonas putida (pKSI) bound to 5 alpha-dihydronandrolone
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL12-2 |
Synchrotron site | SSRL |
Beamline | BL12-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-03-30 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97946 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 35.661, 73.481, 95.027 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.740 - 1.470 |
R-factor | 0.1898 |
Rwork | 0.188 |
R-free | 0.22050 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5d81 |
Data reduction software | xia2 |
Data scaling software | xia2 |
Phasing software | PHASER |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 36.740 | 1.520 | 1.370 |
High resolution limit [Å] | 1.350 | 1.490 | 1.350 |
Rmerge | 0.095 | 0.419 | 0.754 |
Rmeas | 0.103 | 0.457 | 0.863 |
Rpim | 0.041 | 0.180 | 0.407 |
Number of reflections | 55224 | 2703 | 2367 |
<I/σ(I)> | 7.2 | 2.8 | 1.2 |
Completeness [%] | 98.9 | 99.9 | 86.1 |
Redundancy | 6.2 | 6.4 | 4.28 |
CC(1/2) | 0.856 | 0.818 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 298 | 1.1-1.4 M ammonium sulfate, 40 mM potassium phosphate, 3-6% isopropanol |