6C1J
Crystal Structure of Ketosteroid Isomerase Y32F/Y57F/D40N mutant from Pseudomonas Putida (pKSI) bound to 3,4-dinitrophenol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-2 |
| Synchrotron site | SSRL |
| Beamline | BL9-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-06-10 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.88558 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 35.902, 94.998, 72.910 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 36.455 - 1.063 |
| R-factor | 0.1301 |
| Rwork | 0.129 |
| R-free | 0.15380 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3fzw |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.968 |
| 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] | 36.460 | 36.460 | 1.080 |
| High resolution limit [Å] | 1.060 | 5.820 | 1.060 |
| Rmerge | 0.065 | 0.045 | 1.043 |
| Rmeas | 0.068 | 0.047 | 1.134 |
| Rpim | 0.020 | 0.013 | 0.425 |
| Total number of observations | 623131 | 4631 | 12414 |
| Number of reflections | 55563 | 408 | 2119 |
| <I/σ(I)> | 17.6 | 47.8 | 1.7 |
| Completeness [%] | 98.5 | 99.7 | 76.7 |
| Redundancy | 11.2 | 11.4 | 5.9 |
| CC(1/2) | 0.999 | 0.999 | 0.676 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7.2 | 293 | 18-22 % PEG 3350, 0.2 M magnesium chloride, 0.04 M potassium phosphate |
