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 |
