1M2Q

Crystal structure of 1,8-di-hydroxy-4-nitro-xanten-9-one/CK2 kinase complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2002-01-14
Detector	ADSC QUANTUM 4
Wavelength(s)	0.918
Spacegroup name	C 1 2 1
Unit cell lengths	143.040, 51.730, 44.700
Unit cell angles	90.00, 99.33, 90.00

Refinement procedure

Resolution	29.070 - 1.790
R-factor	0.198
Rwork	0.198
R-free	0.23300 *
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008 *
RMSD bond angle	1.400
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.570	1.900
High resolution limit [Å]	1.790 *	1.790
Rmerge	0.080 *	0.200 *
Number of reflections	26331 *	2204 *
<I/σ(I)>	4.63
Completeness [%]	87.6 *	50.2 *
Redundancy	3.7	3.5 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	PEG 4000, Sodium Acetate, Tris, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	8 (mg/ml)
2	1	drop	PEG4000	10-20 (%)
3	1	drop	sodium acetate	0.2 (M)
4	1	drop	Tris	0.1 (M)	pH8.0
5	1	reservoir	PEG4000	20 (%)