6E2O

ASK1 kinase domain complex with inhibitor

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
Collection date	2008-07-01
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 2 21 21
Unit cell lengths	39.632, 106.637, 156.482
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.856 - 2.389
R-factor	0.2168
Rwork	0.213
R-free	0.26760
RMSD bond length	0.010
RMSD bond angle	1.124
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.300
High resolution limit [Å]	2.250	2.250
Rmerge	0.084	0.509
Number of reflections	61441	1990
<I/σ(I)>	13.7	1.9
Completeness [%]	99.0	92.5
Redundancy	5.3	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	24% PEG 400, 3% PPE 400, 100mM Bis-Tris pH 7.5, 10mM TCEP