6Q4G

CDK2 in complex with FragLite37

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	2018-04-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.916
Spacegroup name	P 21 21 21
Unit cell lengths	53.057, 72.244, 71.824
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.800 - 0.980
R-factor	0.19142
Rwork	0.190
R-free	0.21062
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hck
RMSD bond length	0.019
RMSD bond angle	2.120
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]	71.820	1.000
High resolution limit [Å]	0.980	0.980
Rmerge	0.090	0.590
Number of reflections	7698	7698
<I/σ(I)>	10.3	0.9
Completeness [%]	98.2	78.2
Redundancy	5.9	2.2
CC(1/2)	0.990	0.510

Crystallization Conditions

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