4CFW

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	74.190, 134.830, 148.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.250 - 2.450
R-factor	0.18766
Rwork	0.185
R-free	0.24087
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h1s
RMSD bond length	0.017
RMSD bond angle	1.783
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]	37.250
High resolution limit [Å]	2.700
Rmerge	0.110
Number of reflections	12098
Completeness [%]	89.8
Redundancy	2.94

Crystallization Conditions

crystal ID	method	pH	temperature	details
1