2IW6

STRUCTURE OF HUMAN THR160-PHOSPHO CDK2-CYCLIN A COMPLEXED WITH A BISANILINOPYRIMIDINE INHIBITOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-3
Synchrotron site	ESRF
Beamline	ID14-3
Temperature [K]	100
Detector technology	CCD
Collection date	2003-08-31
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	73.777, 134.557, 148.265
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	100.000 - 2.300
R-factor	0.231
Rwork	0.228
R-free	0.28700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h1s
RMSD bond length	0.018
RMSD bond angle	1.713
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.200	2.410
High resolution limit [Å]	2.300	2.300
Rmerge	0.100	0.440
Number of reflections	61358
<I/σ(I)>	5.5	1.4
Completeness [%]	93.8	87
Redundancy	3.7	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7		THE DROPLET CONTAINED PROTEIN AT A CONCENTRATION OF 10 MG ML-1 IN 40 MM HEPES PH 7.0 CONTAINING 1 MM DTT, 200 MM NACL, 5% V/V DMSO AND SATURATED INHIBITOR. THE RESERVOIR SOLUTION CONTAINED 0.8 M KCL AND 1.2 M (NH4)2SO4 IN 40 MM HEPES PH 7.0 AND 5 MM DTT.