4BCQ

Structure of CDK2 in complex with cyclin A and a 2-amino-4-heteroaryl- pyrimidine inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	CCD
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	77.080, 141.160, 155.520
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.662 - 2.400
R-factor	0.2171
Rwork	0.215
R-free	0.25180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.800
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.260	2.530
High resolution limit [Å]	2.190	2.400
Rmerge	0.130	0.460
Number of reflections	65528
<I/σ(I)>	4.27	1.65
Completeness [%]	97.9	93
Redundancy	3.2	2.91

Crystallization Conditions

crystal ID	method	pH	temperature	details
1				COCRYSTALS WERE GROWN IN 1-1.25M AMMONIUM SULFATE, 0.5-0.9M KCL, 100MM HEPES, PH 7.0, 5MM DTT AND IN THE PRESENCE OF COMPOUND.