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 |
