6W3C

Structure of phosphorylated apo IRE1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97949
Spacegroup name	P 1 21 1
Unit cell lengths	47.492, 158.664, 155.944
Unit cell angles	90.00, 91.01, 90.00

Refinement procedure

Resolution	47.485 - 2.300
R-factor	0.2079
Rwork	0.206
R-free	0.24800
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]	47.485	47.485	2.308
High resolution limit [Å]	2.300	10.636	2.300
Rmerge	0.066	0.035	0.665
Rmeas	0.077	0.041	0.779
Rpim	0.039	0.020	0.401
Total number of observations		3751	3640
Number of reflections	195064	1036	982
<I/σ(I)>	12.5	30.2	2
Completeness [%]	99.5	96.7	97.9
Redundancy	3.8	3.6	3.7
CC(1/2)	0.998	0.999	0.713

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	10% 2-propanol, 0.1 M sodium citrate tribasic dihydrate pH 5.0, and 26% PEG400, and 4% pentaerythritol ethoxylate, 4% 1,3-propanediol, 4% 1,3-butanediol