5ES1
CRYSTAL STRUCTURE OF MICROTUBULE AFFINITY-REGULATING KINASE 4 CATALYTIC DOMAIN IN COMPLEX WITH A PYRAZOLOPYRIMIDINE INHIBITOR
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08ID-1 |
| Synchrotron site | CLSI |
| Beamline | 08ID-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-01-30 |
| Detector | RAYONIX MX-300 |
| Wavelength(s) | 0.980 |
| Spacegroup name | P 62 |
| Unit cell lengths | 111.478, 111.478, 69.775 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 36.490 - 2.800 |
| R-factor | 0.2426 |
| Rwork | 0.239 |
| R-free | 0.31090 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3fe3 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.190 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | BUSTER-TNT (BUSTER 2.11.6) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.900 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.098 | 0.765 |
| Number of reflections | 12441 | |
| <I/σ(I)> | 15.8 | 3.9 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 8.6 | 9.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8.5 | 292 | 20% (w/v) PEG 6000, 0.2 M MgCl2, 0.1 M Tris |
