6TNC
X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 46
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-06-18 |
| Detector | MAR CCD 130 mm |
| Wavelength(s) | 0.91841 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 108.319, 111.599, 70.945 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 77.610 - 2.300 |
| R-factor | 0.1885 |
| Rwork | 0.186 |
| R-free | 0.23560 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | IN HOUSE |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.454 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 77.730 | 2.280 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.050 | 0.240 |
| Number of reflections | 20596 | 244 |
| <I/σ(I)> | 29 | 4.3 |
| Completeness [%] | 92.5 | 63 |
| Redundancy | 5.6 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 1 M AMMONIUMSULFATE, 25% GLYCEROL, 0.1 M MES PH 6.5 |
