7JYR

hALK in complex with 1-[(1R,2R)-1-(2,4-difluorophenyl)-2-[2-(5-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl]methanamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9765
Spacegroup name	P 21 21 21
Unit cell lengths	51.604, 56.890, 103.403
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.480 - 2.320
R-factor	0.2156
Rwork	0.214
R-free	0.24740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4z55
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.18.1_3865)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.480	2.405
High resolution limit [Å]	2.320	2.322
Rmerge	0.116	0.639
Number of reflections	70665	3680
<I/σ(I)>	16.16	2.36
Completeness [%]	97.5	81.19
Redundancy	5.3	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	18.25% PEG 3350, 2.0% Tacsimate pH 7.0, 0.09M Tris Cl, 0.01M Tris base