6TZD
Crystal Structure of Ketosteroid Isomerase from Pseudomonas Putida (pKSI) bound to 4-Androstenedione at 280 K
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-2 |
| Synchrotron site | SSRL |
| Beamline | BL9-2 |
| Temperature [K] | 280 |
| Detector technology | PIXEL |
| Collection date | 2016-05-23 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.886 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 36.229, 74.385, 95.345 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.660 - 1.451 |
| R-factor | 0.147 |
| Rwork | 0.146 |
| R-free | 0.17410 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3vsy |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.940 |
| 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] | 37.190 | 37.190 | 1.480 |
| High resolution limit [Å] | 1.450 | 7.950 | 1.450 |
| Rmerge | 0.048 | 0.024 | 1.685 |
| Rmeas | 0.054 | 0.027 | 1.863 |
| Rpim | 0.023 | 0.012 | 0.783 |
| Total number of observations | 256187 | 1754 | 12435 |
| Number of reflections | 46456 | 354 | 2224 |
| <I/σ(I)> | 18 | 66.2 | 1.1 |
| Completeness [%] | 99.8 | 99.4 | 99.1 |
| Redundancy | 5.5 | 5 | 5.6 |
| CC(1/2) | 0.999 | 0.999 | 0.557 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 293 | 17-23 % PEG 3350, 0.2 M MAGNESIUM CHLORIDE |
