6Q3F

CDK2 in complex with FragLite2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	53.330, 71.360, 72.010
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.740 - 1.180
R-factor	0.16276
Rwork	0.161
R-free	0.18857
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hck
RMSD bond length	0.017
RMSD bond angle	2.154
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]	50.740	1.200
High resolution limit [Å]	1.180	1.180
Rmerge	0.020	0.660
Number of reflections	90732	4477
<I/σ(I)>	14.7	1.3
Completeness [%]	99.9	99.5
Redundancy	1.9	1.9
CC(1/2)	0.990	0.470

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.