6UCN
Multi-conformer model of Ketosteroid Isomerase from Pseudomonas Putida (pKSI) bound to Equilenin at 250 K
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-2 |
| Synchrotron site | SSRL |
| Beamline | BL9-2 |
| Temperature [K] | 250 |
| Detector technology | PIXEL |
| Collection date | 2016-05-23 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.88557 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 35.907, 73.724, 95.727 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 32.291 - 1.320 |
| R-factor | 0.1459 |
| Rwork | 0.144 |
| R-free | 0.17380 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3vsy |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.057 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 35.910 | 35.910 | 1.340 |
| High resolution limit [Å] | 1.320 | 7.230 | 1.320 |
| Rmerge | 0.066 | 0.024 | 1.446 |
| Rmeas | 0.074 | 0.027 | 1.621 |
| Rpim | 0.033 | 0.013 | 0.720 |
| Total number of observations | 286924 | 1969 | 13737 |
| Number of reflections | 58753 | 438 | 2829 |
| <I/σ(I)> | 12.4 | 50 | 1 |
| Completeness [%] | 97.3 | 99.2 | 95.2 |
| Redundancy | 4.9 | 4.5 | 4.9 |
| CC(1/2) | 0.999 | 0.999 | 0.430 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7.2 | 293 | 17-23% PEG 3350, 0.2 M MAGNESIUM CHLORIDE |
