6UBQ
Crystal Structure of Ketosteroid Isomerase from Pseudomonas Putida (pKSI) bound to 4-Androstenedione at 100 K
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-1 |
Synchrotron site | SSRL |
Beamline | BL9-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-05-23 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.78719 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 36.209, 74.316, 95.562 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.644 - 1.299 |
R-factor | 0.1528 |
Rwork | 0.152 |
R-free | 0.16990 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3vsy |
RMSD bond length | 0.008 |
RMSD bond angle | 0.963 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.25) |
Phasing software | PHASER |
Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 37.160 | 37.160 | 1.320 |
High resolution limit [Å] | 1.299 | 7.120 | 1.299 |
Rmerge | 0.062 | 0.021 | 1.972 |
Rmeas | 0.064 | 0.022 | 2.058 |
Rpim | 0.018 | 0.007 | 0.577 |
Number of reflections | 64423 | 478 | 3045 |
<I/σ(I)> | 19.4 | ||
Completeness [%] | 99.8 | 99.6 | 97.4 |
Redundancy | 13.2 | 12 | 12.4 |
CC(1/2) | 0.995 | 0.977 | 0.586 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 298 | 17-23% PEG 3350, 0.2 M MAGNESIUM CHLORIDE |