4QO9
MST3 IN COMPLEX WITH Danusertib
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2014-03-26 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 53.610, 90.720, 61.880 |
| Unit cell angles | 90.00, 92.89, 90.00 |
Refinement procedure
| Resolution | 19.904 - 2.200 |
| Rwork | 0.160 |
| R-free | 0.21830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ckw |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.147 |
| 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 | 2.260 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Number of reflections | 29718 | |
| <I/σ(I)> | 17.14 | 4.48 |
| Completeness [%] | 98.8 | 98.4 |
| Redundancy | 3.9 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 12.5 mg/mL MST3, 1 mM Danusertib, 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 |
