6W39

Structure of unphosphorylated IRE1 in complex with G-1749

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]	100
Detector technology	PIXEL
Collection date	2017-04-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	77.707, 82.922, 164.623
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	82.311 - 1.736
R-factor	0.1968
Rwork	0.195
R-free	0.23460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5hgi
RMSD bond length	0.009
RMSD bond angle	1.134
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]	82.312	82.312	1.940
High resolution limit [Å]	1.736	5.452	1.743
Rmerge	0.065	0.023	1.067
Rmeas	0.071	0.025	1.163
Rpim	0.027	0.010	0.458
Total number of observations		23793	24574
Number of reflections	76918	3845	3847
<I/σ(I)>	16.6	53.1	1.7
Completeness [%]	95.2	99.8	68.5
Redundancy	6.6	6.2	6.4
CC(1/2)	0.999	0.999	0.702

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1 M MES pH 6.5, 0.2 M magnesium acetate, 18% w/v PEG 8K