4CFV
Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF |
| Synchrotron site | ESRF |
| Temperature [K] | 100 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 74.068, 133.913, 147.890 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.870 - 2.000 |
| R-factor | 0.17974 |
| Rwork | 0.178 |
| R-free | 0.20515 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1h1s |
| RMSD bond length | 0.020 |
| RMSD bond angle | 2.080 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.900 | 2.110 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.070 | 0.470 |
| Number of reflections | 98718 | |
| <I/σ(I)> | 14 | 2.9 |
| Completeness [%] | 98.9 | 97.1 |
| Redundancy | 4.06 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
