5B0X

Crystal structure of the CK2a/benzoic acid derivative complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	CCD
Collection date	2010-11-26
Detector	RAYONIX MX300HE
Wavelength(s)	0.9
Spacegroup name	P 21 21 21
Unit cell lengths	48.120, 79.858, 83.171
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.300
Rwork	0.218
R-free	0.23400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3war
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.118	0.411
Number of reflections	14792
<I/σ(I)>	21.6	5.2
Completeness [%]	99.8	99.6
Redundancy	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	ethylene glycol