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 |