4G16

Crystal structure of ck1g3 with 2-[(4-{[3-(TRIFLUOROMETHYL)PYRIDIN2-YL]OXY}PHENYL)AMINO]-1H-BENZIMIDAZOLE-6-CARBONITRILE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 315
Spacegroup name	P 31 2 1
Unit cell lengths	57.153, 57.153, 223.431
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.300
Rwork	0.237
R-free	0.25000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2izr
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.089	0.403
Number of reflections	20688
Completeness [%]	92.1	64.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	277	100 mM Tris, 0.2 M MgCl2, 2.5-15% PEG10K, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K