9ESP

CDK2-cyclin A in complex with FragLite 26

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	2020-02-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.89842
Spacegroup name	P 21 21 21
Unit cell lengths	74.064, 133.712, 147.734
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	99.333 - 2.381
Rwork	0.209
R-free	0.21180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.609
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	147.730	147.730	2.450
High resolution limit [Å]	2.380	10.370	2.380
Rmerge	0.246	0.067	2.996
Rmeas	0.265	0.073	3.239
Rpim	0.099	0.027	1.226
Number of reflections	58150	836	4571
<I/σ(I)>	7.7		0.8
Completeness [%]	97.4	99.9	100
Redundancy	13.6	12.1	13.4
CC(1/2)	0.997	0.998	0.445

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	Protein at 10 mg/ml. 0.6 to 0.8 M KCl, 0.9 to 1.2 M (NH4)2SO4, and 100 mM HEPES pH 7.0