2XMY
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 | 2004-10-10 |
Detector | RIGAKU RAXIS IV |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 53.118, 71.498, 71.642 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.640 - 1.900 |
R-factor | 0.19242 |
Rwork | 0.189 |
R-free | 0.27132 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2clx |
RMSD bond length | 0.011 |
RMSD bond angle | 1.694 |
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] | 21.780 | 1.970 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.080 | 0.420 |
Number of reflections | 21623 | |
<I/σ(I)> | 7.9 | 2.3 |
Completeness [%] | 97.9 | 99.8 |
Redundancy | 3.13 | 3.08 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.8 | 10% PEG 3350, NAF, PH 7.0 |