6C1X
Crystal Structure of Ketosteroid Isomerase D40N/D103N 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 | 2016-05-23 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.78718 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 36.386, 95.339, 72.999 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 36.499 - 1.050 |
| R-factor | 0.1437 |
| Rwork | 0.142 |
| R-free | 0.17210 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3fzw |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.956 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.27) |
| Phasing software | PHASER (2.5.7) |
| Refinement software | PHENIX (dev_2376) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 36.500 | 36.500 | 1.070 |
| High resolution limit [Å] | 1.050 | 5.750 | 1.050 |
| Rmerge | 0.058 | 0.023 | 1.761 |
| Rmeas | 0.060 | 0.023 | 1.812 |
| Rpim | 0.013 | 0.005 | 0.421 |
| Total number of observations | 1166551 | ||
| Number of reflections | 59570 | 429 | 2896 |
| <I/σ(I)> | 24.9 | ||
| Completeness [%] | 99.9 | 99.7 | 98.8 |
| Redundancy | 19.6 | 19.1 | 18.2 |
| CC(1/2) | 1.000 | 1.000 | 0.791 |
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 |
