4CFX
Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND |
| Synchrotron site | Diamond |
| Temperature [K] | 100 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 74.660, 136.560, 149.030 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.340 - 3.500 |
| R-factor | 0.2075 |
| Rwork | 0.204 |
| R-free | 0.26929 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1h1s |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.553 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 50.350 |
| High resolution limit [Å] | 2.950 |
| Rmerge | 0.110 |
| Number of reflections | 11358 |
| Completeness [%] | 98.6 |
| Redundancy | 2.68 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 50 MM AMMONIUM ACETATE, 10% PEG-3350, 15 MM NACL, 100 MM HEPES, PH = 7.4, 10% DMSO |
