4QMN
MST3 in complex with BOSUTINIB
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2012-08-08 |
| Detector | RIGAKU SATURN 944+ |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 47.423, 55.357, 60.442 |
| Unit cell angles | 90.00, 111.32, 90.00 |
Refinement procedure
| Resolution | 39.475 - 2.091 |
| R-factor | 0.1787 |
| Rwork | 0.176 |
| R-free | 0.22730 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ckw |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.123 |
| 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 | 2.130 |
| High resolution limit [Å] | 2.090 | 2.090 |
| Number of reflections | 17405 | |
| <I/σ(I)> | 38.5 | 9 |
| Completeness [%] | 99.8 | 97 |
| Redundancy | 3.6 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 12.5 mg/mL MST3, 1 mM BOSUTINIB, 25 mM TRIS, PH 8.0, 50 MM HEPES, 125 mM SODIUM CHLORIDE, 100 mM MAGNESIUM CHLORIDE, 15% PEG 400, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
