9ESS

CDK2-cyclin A in complex with FragLite 22

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	74.237, 133.439, 147.625
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.922 - 2.440
Rwork	0.212
R-free	0.21870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.622
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]	133.440	133.440	2.480
High resolution limit [Å]	2.410	10.220	2.410
Rmerge	0.216	0.040	2.735
Rmeas	0.233	0.043	2.951
Rpim	0.087	0.016	1.105
Number of reflections	54267	875	4644
<I/σ(I)>	9.2	37.5	1
Completeness [%]	94.4	99.9	100
Redundancy	13.5	12	13.7
CC(1/2)	0.998	0.999	0.411

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