6W3A

Structure of unphosphorylated IRE1 in complex with G-7658

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-01-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	77.114, 82.387, 164.027
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.124 - 2.606
R-factor	0.2492
Rwork	0.247
R-free	0.29020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5hgi
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	82.013	82.013	2.837
High resolution limit [Å]	2.606	7.887	2.606
Rmerge	0.148	0.030	1.227
Rmeas	0.160	0.033	1.325
Rpim	0.061	0.013	0.494
Total number of observations	170557	7947	8877
Number of reflections	25334	1266	1267
<I/σ(I)>	10.4	35.9	1.5
Completeness [%]	91.5	96.8	51
Redundancy	6.7	6.3	7
CC(1/2)	0.998	0.999	0.731

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2 M magnesium formate, 20 %w/v PEG 3350, and 1% CYMAL-1