4QMX
MST3 in complex with SARACATINIB
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2012-11-06 |
| Detector | RIGAKU SATURN 944+ |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 47.551, 55.119, 60.640 |
| Unit cell angles | 90.00, 111.58, 90.00 |
Refinement procedure
| Resolution | 34.492 - 1.882 |
| Rwork | 0.179 |
| R-free | 0.21850 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ckw |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.091 |
| 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 | 22568 | |
| <I/σ(I)> | 42.3 | 8.76 |
| Completeness [%] | 97.6 | 95.9 |
| Redundancy | 3.6 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 12.5 mg/mL MST3, 1 mM SARACATINIB,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 |
