3WZJ
CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH 4-(6-(cyclohexylamino)-8-(((tetrahydro-2H-pyran-4-yl)methyl)amino)imidazo[1,2-b]pyridazin-3-yl)-N-cyclopropylbenzamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2009-07-31 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 70.961, 110.389, 114.356 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.750 |
| R-factor | 0.2268 |
| Rwork | 0.221 |
| R-free | 0.28200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.200 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.800 |
| High resolution limit [Å] | 2.750 | 7.460 | 2.750 |
| Rmerge | 0.062 | 0.021 | 0.440 |
| Number of reflections | 10489 | ||
| <I/σ(I)> | 12.6 | ||
| Completeness [%] | 87.2 | 81.4 | 88.9 |
| Redundancy | 3.5 | 3.5 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 0.1M Tris hydrochloride pH7.5, 0.12M magnesium chloride, 8%(w/v) triethylene glycol , VAPOR DIFFUSION, SITTING DROP, temperature 293K |
