6TNB
X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 41
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 | 2014-03-13 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.9184 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 106.926, 111.665, 71.597 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.150 - 2.650 |
| R-factor | 0.2149 |
| Rwork | 0.212 |
| R-free | 0.26160 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | unpublished |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.570 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 77.230 | 2.830 |
| High resolution limit [Å] | 2.650 | 2.650 |
| Rmerge | 0.070 | 0.520 |
| Number of reflections | 12008 | 1404 |
| <I/σ(I)> | 8.5 | |
| Completeness [%] | 99.9 | |
| Redundancy | 4.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.54 | 293 | 1.2M Ammonium sulphate, 100mM sodium cacodylate pH 6.54m 25% glycerol |
