4QMO
MST3 IN COMPLEX WITH Imidazolo-oxindole PKR inhibitor C16
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2012-08-30 |
| Detector | RIGAKU SATURN 944+ |
| Wavelength(s) | 1.54 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 99.353, 58.737, 61.638 |
| Unit cell angles | 90.00, 93.44, 90.00 |
Refinement procedure
| Resolution | 19.897 - 1.898 |
| Rwork | 0.165 |
| R-free | 0.20440 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ckw |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.072 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((phenix.refine: 1.8.4_1496)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.930 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Number of reflections | 27646 | |
| <I/σ(I)> | 37.7 | 5.5 |
| Completeness [%] | 98.4 | 96 |
| Redundancy | 3.5 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 12.5 mg/mL MST3, 1 mM C16, 25 mM TRIS, PH 8.0, 50 MM HEPES pH 7.5, 125 mM SODIUM CHLORIDE, 100 mM MAGNESIUM CHLORIDE, 15% PEG 400, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
