4QMP
MST3 IN COMPLEX WITH CDK1/2 INHIBITOR III, 5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Temperature [K] | 93 |
Detector technology | CCD |
Collection date | 2012-06-28 |
Detector | RIGAKU SATURN 944+ |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 99.440, 57.450, 61.540 |
Unit cell angles | 90.00, 93.66, 90.00 |
Refinement procedure
Resolution | 19.631 - 2.000 |
Rwork | 0.177 |
R-free | 0.22770 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ckw |
RMSD bond length | 0.008 |
RMSD bond angle | 1.075 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHENIX |
Refinement software | PHENIX ((phenix.refine: 1.8.4_1496)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 2.100 |
High resolution limit [Å] | 2.000 | 2.000 |
Number of reflections | 23474 | |
<I/σ(I)> | 21.72 | 3.76 |
Completeness [%] | 99.6 | 99.8 |
Redundancy | 3.6 | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7.5 | 291 | 12.5 mg/mL MST3, 1 mM CDK2 Inhibitor III, 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 |