2XNB
Discovery and Characterisation of 2-Anilino-4-(thiazol-5-yl) pyrimidine Transcriptional CDK Inhibitors as Anticancer Agents
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-D |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2004-07-30 |
Detector | RIGAKU IMAGE PLATE |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 53.005, 71.108, 72.028 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 1.850 |
R-factor | 0.21557 |
Rwork | 0.213 |
R-free | 0.29378 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2clx |
RMSD bond length | 0.012 |
RMSD bond angle | 1.689 |
Data reduction software | d*TREK |
Data scaling software | d*TREK |
Phasing software | MOLREP |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 31.880 | 1.860 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.080 | 0.480 |
Number of reflections | 25565 | |
<I/σ(I)> | 7.3 | 2.1 |
Completeness [%] | 98.8 | 99.1 |
Redundancy | 2.63 | 2.56 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.8 | 10% PEG 3350, NAF, PH 7.0 |