4CFU

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	CCD
Detector	RAYONIX SX-165mm
Spacegroup name	P 21 21 21
Unit cell lengths	73.806, 133.744, 147.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.820 - 2.200
R-factor	0.18383
Rwork	0.182
R-free	0.22071
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h1s
RMSD bond length	0.018
RMSD bond angle	1.926
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.800	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.070	0.360
Number of reflections	74525
<I/σ(I)>	11.9	3.6
Completeness [%]	99.6	100
Redundancy	3.24

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