4CFN

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 CCD
Spacegroup name	P 21 21 21
Unit cell lengths	73.981, 134.416, 147.865
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	99.500 - 2.200
R-factor	0.19932
Rwork	0.197
R-free	0.24087
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h1s
RMSD bond length	0.017
RMSD bond angle	1.826
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]	2.320	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.070	0.420
Number of reflections	68917
<I/σ(I)>	10.8	2.1
Completeness [%]	92.0	77.4
Redundancy	2.33

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