6Q3B

CDK2 in complex with FragLite2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-08-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.916
Spacegroup name	P 21 21 21
Unit cell lengths	53.258, 72.337, 71.882
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.920 - 1.110
R-factor	0.21172
Rwork	0.210
R-free	0.24882
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hck
RMSD bond length	0.014
RMSD bond angle	2.007
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.340	1.130
High resolution limit [Å]	1.110	1.110
Rmerge	0.080	2.540
Number of reflections	110033
<I/σ(I)>	6.3	0.4
Completeness [%]	100.0	100
Redundancy	6.8	6.5
CC(1/2)	0.990	0.350

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	293	10MG/ML CDK2 10% V/V PEG3350, 50 MM HEPES/NAOH, 50 MM NA/K PHOSPHATE, PH 7.5