7JYS

hALK in complex with 3-(3-chlorophenyl)-5-methyl-1H-pyrazole

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	2012-10-05
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	51.730, 56.887, 103.563
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.510 - 2.220
R-factor	0.216
Rwork	0.214
R-free	0.25280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4z55
RMSD bond length	0.003
RMSD bond angle	0.585
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]	29.510	2.299
High resolution limit [Å]	2.220	2.220
Rmerge	0.098	0.897
Number of reflections	15566	1458
<I/σ(I)>	16.16	2.36
Completeness [%]	99.1	94.97
Redundancy	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	293	25 mM Tris pH 8.0, 150 mM NaCl, 0.5 mM EDTA, 0.25 mM TCEP