4RVK
CHK1 kinase domain with diazacarbazole compound 8: N-[3-(6-cyano-9H-pyrrolo[2,3-b:5,4-c']dipyridin-3-yl)phenyl]acetamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 |
Temperature [K] | 110 |
Detector technology | CCD |
Collection date | 2008-11-07 |
Detector | RIGAKU SATURN 944+ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 44.989, 65.906, 57.875 |
Unit cell angles | 90.00, 93.92, 90.00 |
Refinement procedure
Resolution | 20.000 - 1.850 |
R-factor | 0.25547 |
Rwork | 0.253 |
R-free | 0.29882 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1zys |
RMSD bond length | 0.016 |
RMSD bond angle | 1.588 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | AMoRE |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 20.000 |
High resolution limit [Å] | 1.840 |
Number of reflections | 27108 |
<I/σ(I)> | 15.8 |
Completeness [%] | 92.9 |
Redundancy | 3.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 292 | HEPES, isopropanol, PEG 8000, pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 292K |