4CFM

Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 4
Spacegroup name	P 21 21 21
Unit cell lengths	74.110, 135.443, 149.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.340 - 2.850
R-factor	0.21916
Rwork	0.217
R-free	0.25806
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h1s
RMSD bond length	0.015
RMSD bond angle	1.834
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]	22.000	3.000
High resolution limit [Å]	2.850	2.850
Rmerge	0.120	0.450
Number of reflections	33733
<I/σ(I)>	10.1	1.5
Completeness [%]	94.0	64.7
Redundancy	3.21

Crystallization Conditions

crystal ID	method	pH	temperature	details
1