5O91
Crystal structure of human Mps1 (TTK) C604W mutant in complex with Cpd-5
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-1 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-05-15 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.966 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 70.670, 111.889, 116.800 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.760 - 3.200 |
| R-factor | 0.2144 |
| Rwork | 0.212 |
| R-free | 0.25440 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5mrb |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.189 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHASER (2.7.17) |
| Refinement software | REFMAC (refmac_5.8.0173) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 41.760 | 41.760 | 3.420 |
| High resolution limit [Å] | 3.200 | 9.050 | 3.200 |
| Rmerge | 0.282 | 0.065 | 1.784 |
| Rmeas | 0.307 | 0.071 | 1.947 |
| Rpim | 0.120 | 0.028 | 0.772 |
| Total number of observations | 51034 | ||
| Number of reflections | 7947 | ||
| <I/σ(I)> | 6 | ||
| Completeness [%] | 100.0 | 99.3 | 100 |
| Redundancy | 6.4 | 6.2 | 6.3 |
| CC(1/2) | 0.985 | 0.996 | 0.538 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.8 | 291 | 12.3% (w/v) PEG 350 MME. 1 mM MgCl2, and 100 mM Tris/HCl |
