6OYW

ASK1 kinase domain in complex with Compound 11

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2017-02-02
Detector	MARRESEARCH
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	75.987, 130.415, 137.480
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.962 - 2.603
R-factor	0.21
Rwork	0.208
R-free	0.25520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bf2
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.740
High resolution limit [Å]	2.600	2.600
Rmerge	0.187	0.747
Number of reflections	42652	6142
<I/σ(I)>	7.2
Completeness [%]	99.9	100
Redundancy	7.1
CC(1/2)	0.988	0.677

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	298	0.1M BisTRIS pH 5.5, 0.2M MgCl2, 10mM Na cholate and 12% PEG3350