6W3B

Structure of apo unphosphorylated IRE1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	90
Detector technology	PIXEL
Collection date	2018-06-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97949
Spacegroup name	C 2 2 21
Unit cell lengths	68.039, 167.588, 103.494
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.028 - 2.570
R-factor	0.2057
Rwork	0.203
R-free	0.24590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5hgi
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.12-2829_final)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.028	44.028	2.579
High resolution limit [Å]	2.570	11.853	2.570
Rmerge	0.064	0.027	1.155
Rmeas	0.067	0.029	1.217
Rpim	0.021	0.010	0.376
Total number of observations		1878	2011
Number of reflections	36280	234	201
<I/σ(I)>	23.2	60.9	2
Completeness [%]	99.8	100	98
Redundancy	9.8	8	10
CC(1/2)	0.999	0.999	0.737

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.1 M Hepes pH 7.5, 42% PEG200, 1 M lithium chloride, 3% w/v 6-aminohexanoic acid