6URC

Crystal structure of IRE1a in complex with compound 18

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]	93
Detector technology	PIXEL
Collection date	2016-09-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	67.120, 84.660, 175.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.102 - 2.200
R-factor	0.223
Rwork	0.220
R-free	0.27400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3p23
RMSD bond length	0.006
RMSD bond angle	0.925
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]	50.000	2.207
High resolution limit [Å]	2.200	2.200
Number of reflections	97741	495
<I/σ(I)>	7.6
Completeness [%]	100.0
Redundancy	7.1
CC(1/2)	0.996	0.903

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.1M trisodium citrate pH 5.6, 10% isopropanol, 10% PEG4000, and cesium chloride