6HV0

IRE1 kinase/RNase in complex with imidazo[1,2-b]pyridazin-8-amine compound 33

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2014-10-04
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	144.040, 46.050, 86.340
Unit cell angles	90.00, 112.71, 90.00

Refinement procedure

Resolution	32.967 - 2.730
R-factor	0.2175
Rwork	0.212
R-free	0.26890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4z7g
RMSD bond length	0.004
RMSD bond angle	0.844
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.400	2.860
High resolution limit [Å]	2.730	2.730
Rmeas	0.167	0.742
Number of reflections	14150	1770
<I/σ(I)>	17.5	1.8
Completeness [%]	99.2	94.8
Redundancy	3.5	2.7
CC(1/2)	0.986	0.584

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20% polyethylene glycol 3350, 0.2 M sodium acetate and 0.1 bis-tris propane (pH 6.5)