6ED6
Crystal structure of Rock2 with a pyridinylbenzamide based inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-06-13 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.9786 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 53.446, 136.672, 148.691 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.400 - 2.860 |
| R-factor | 0.206 |
| Rwork | 0.204 |
| R-free | 0.24700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.140 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.950 |
| High resolution limit [Å] | 2.850 | 6.140 | 2.850 |
| Rmerge | 0.095 | 0.060 | 0.617 |
| Number of reflections | 25767 | 2789 | 2358 |
| <I/σ(I)> | 8.8 | ||
| Completeness [%] | 99.0 | 99.4 | 91.8 |
| Redundancy | 6.6 | 6.1 | 4.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 290 | 2.0 M ammonium sulfate, 0.1 M Bis-Tris pH 5.5 |
