6GU3

CDK1/CyclinB/Cks2 in complex with AZD5438

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	2016-05-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.987
Spacegroup name	P 21 21 21
Unit cell lengths	64.636, 68.176, 167.324
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	83.800 - 2.650
R-factor	0.19819
Rwork	0.195
R-free	0.25824
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4y72
RMSD bond length	0.012
RMSD bond angle	1.544
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	83.800	2.780
High resolution limit [Å]	2.650	2.650
Rmerge	0.120	0.820
Number of reflections	21743
<I/σ(I)>	9	1.9
Completeness [%]	98.2	95.3
Redundancy	3.4	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1M MES/IMIDAZOLE BUFFER (PH6.7), 6.5% MPD, 5% PEG4K, 10% PEG1K PROTEIN AT 10-12 MG/ML + 0.5mM Inhibitor