7ZWG

The Crystal structure of RO4493940 bound to CK2alpha

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	80
Detector technology	PIXEL
Collection date	2020-07-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9785
Spacegroup name	P 1 21 1
Unit cell lengths	58.514, 45.289, 62.979
Unit cell angles	90.00, 111.54, 90.00

Refinement procedure

Resolution	50.080 - 1.310
R-factor	0.1888
Rwork	0.188
R-free	0.20270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cvh
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.080	50.080	1.380
High resolution limit [Å]	1.310	4.130	1.310
Rmerge	0.134	0.039	3.574
Rmeas	0.137	0.040	3.675
Rpim	0.031	0.009	0.846
Total number of observations		44659	188745
Number of reflections	73264	2464	10388
<I/σ(I)>	14.2	65.8	1
Completeness [%]	98.3	99.8	95.9
Redundancy	18.9	18.1	18.2
CC(1/2)	1.000	1.000	0.568

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	112.5mM Mes, 35% glycerol ethoxylate, 180 mM ammonium acetate