3TKI
Crystal structure of Chk1 in complex with inhibitor S25
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2005-02-09 |
Detector | RIGAKU RAXIS HTC |
Wavelength(s) | 1.54 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.000, 65.240, 57.910 |
Unit cell angles | 90.00, 94.53, 90.00 |
Refinement procedure
Resolution | 23.430 - 1.600 |
R-factor | 0.1876 |
Rwork | 0.186 |
R-free | 0.21190 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1ia8 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.010 |
Data reduction software | d*TREK |
Data scaling software | d*TREK |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 57.730 | 1.660 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.040 | 0.359 |
Number of reflections | 41034 | |
<I/σ(I)> | 19.2 | 3 |
Completeness [%] | 93.0 | 57.2 |
Redundancy | 4.63 | 3.04 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.8 | 298 | 13% PEG8K, 0.1M amminium sulfate, 2% glycerol, 0.1M cacodylate buffer at pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K |