3TNW

Structure of CDK2/cyclin A in complex with CAN508

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	CCD
Collection date	2009-12-06
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	74.050, 134.570, 148.280
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.935 - 2.000
R-factor	0.1877
Rwork	0.186
R-free	0.22660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bht omitting the ligand
RMSD bond length	0.007
RMSD bond angle	1.038
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.860	44.860	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge	0.103	0.068	0.571
Number of reflections	100421
<I/σ(I)>	4.4	6	1.4
Completeness [%]	99.8	99.7	99.8
Redundancy		3.8	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	1.1 M ammonium sulphate, 100 mM HEPES, 5 mM DTT, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K