3WYY
CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH (E)-3-(4-((6-(((3s,5s,7s)-adamantan-1-yl)amino)-4-amino-5-cyanopyridin-2-yl)amino)-2-(cyanomethoxy)phenyl)-N-(2-methoxyethyl)acrylamide
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 | 2008-09-19 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 70.587, 106.403, 114.318 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 3.050 |
| R-factor | 0.2286 |
| Rwork | 0.223 |
| R-free | 0.28060 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.985 |
| 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 | 3.100 |
| High resolution limit [Å] | 3.050 | 8.270 | 3.050 |
| Rmerge | 0.102 | 0.040 | 0.568 |
| Rmeas | 0.047 | 0.671 | |
| Rpim | 0.024 | 0.347 | |
| Number of reflections | 7627 | ||
| <I/σ(I)> | 8.7 | ||
| Completeness [%] | 90.0 | 78.3 | 93.9 |
| Redundancy | 3.4 | 3.4 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.35M sodium malonate, 7%(w/v) PEG3350, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
