4ACM

CDK2 IN COMPLEX WITH 3-AMINO-6-(4-{[2-(DIMETHYLAMINO)ETHYL]SULFAMOYL}-PHENYL)-N-PYRIDIN-3-YLPYRAZINE-2-CARBOXAMIDE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2001-10-07
Detector	ADSC QUANTUM 315r
Spacegroup name	P 21 21 21
Unit cell lengths	53.430, 71.810, 72.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.870 - 1.630
R-factor	0.1854
Rwork	0.184
R-free	0.21840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	IN-HOUSE CDK2 MODEL
RMSD bond length	0.010
RMSD bond angle	1.030
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	BUSTER (2.11.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.880	1.710
High resolution limit [Å]	1.630	1.630
Rmerge	0.060	0.350
Number of reflections	26915
<I/σ(I)>	8.8	2.2
Completeness [%]	74.3	8.9
Redundancy	5.4	1.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1				8% PEG 3350, 0.1M HEPES PH 7.5, 0.05M AMMONIUM ACETATE