3FZ1
Crystal structure of a benzthiophene inhibitor bound to human Cyclin-dependent Kinase-2 (CDK-2)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2005-01-07 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.54 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 53.717, 71.709, 72.242 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 27.660 - 1.900 |
R-factor | 0.212 |
Rwork | 0.210 |
R-free | 0.25900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1aq1 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.210 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.000 | 30.000 | 1.970 |
High resolution limit [Å] | 1.900 | 4.090 | 1.900 |
Rmerge | 0.040 | 0.017 | 0.334 |
Number of reflections | 22384 | ||
<I/σ(I)> | 29.843 | ||
Completeness [%] | 99.0 | 96 | 98.9 |
Redundancy | 4.2 | 4.5 | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | CDK-1 at 2.5 mg/ml is equilibrated against a well solution containing 14% PEG 4000, 50 mM ammonium acetate, 50 mM Hepes pH 7.5, 10 mM DTT, VAPOR DIFFUSION, HANGING DROP, temperature 291K |