6E9W
Crystal structure of Rock1 with a pyridinylbenzamide based inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-BM |
Synchrotron site | APS |
Beamline | 17-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-12-12 |
Detector | MAR CCD 130 mm |
Wavelength(s) | 1.000 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 180.632, 180.632, 90.294 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 24.730 - 2.960 |
R-factor | 0.197 |
Rwork | 0.194 |
R-free | 0.25500 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.150 |
Data reduction software | XDS |
Data scaling software | Aimless (0.3.11) |
Phasing software | MOLREP |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 156.430 | 3.200 |
High resolution limit [Å] | 2.960 | 2.960 |
Rmerge | 0.081 | 0.566 |
Rmeas | 0.087 | 0.603 |
Rpim | 0.031 | 0.206 |
Number of reflections | 35458 | 7244 |
<I/σ(I)> | 18.6 | |
Completeness [%] | 99.9 | 100 |
Redundancy | 8.1 | 8.4 |
CC(1/2) | 0.999 | 0.890 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 296 | 1-1.5 M lithium sulfate, 0.1 M sodium citrate pH 6.2 to 6.6, 0.5 M ammonium sulfate |