6W3K

Structure of unphosphorylated human IRE1 bound to G-9807

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-02-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	C 1 2 1
Unit cell lengths	73.513, 112.761, 67.892
Unit cell angles	90.00, 119.58, 90.00

Refinement procedure

Resolution	55.614 - 2.080
R-factor	0.1918
Rwork	0.191
R-free	0.21740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5hgi
Data reduction software	MOSFLM
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]	55.614	55.614	2.095
High resolution limit [Å]	1.932	5.673	1.932
Rmerge	0.058	0.041	0.719
Rmeas	0.071	0.051	0.880
Rpim	0.040	0.029	0.500
Total number of observations	80019	4051	3854
Number of reflections	27588	1379	1379
<I/σ(I)>	10.2	25.1	1.2
Completeness [%]	86.6	94.8	33.8
Redundancy	2.9	2.9	2.8
CC(1/2)	0.997	0.995	0.607

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	10% (v/v) isopropanol, 11% (w/v) PEG4000, 0.1 M Na-citrate, pH 5.6