1W8C

CO-CRYSTAL STRUCTURE OF 6-CYCLOHEXYLMETHOXY-8-ISOPROPYL-9H-PURIN-2- YLAMINE AND MONOMERIC CDK2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR591
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2002-06-11
Detector	MAR scanner 345 mm plate
Spacegroup name	P 21 21 21
Unit cell lengths	53.505, 71.935, 72.091
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.640 - 2.050
R-factor	0.199
Rwork	0.196
R-free	0.25600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	UNPUBLISHED DATA
RMSD bond length	0.014
RMSD bond angle	1.504
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.1.19)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.160	2.150
High resolution limit [Å]	2.050	2.050
Rmerge	0.040	0.100
Number of reflections	17480
<I/σ(I)>	11.1	5
Completeness [%]	97.3	95.3
Redundancy	3.9	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.4		50 MM AMMONIUM ACETATE, 10% PEG 3350, 25% GLYCEROL, 100 MM HEPES PH 7.4. VAPOUR DIFFUSION