6SHC

Crystal structure of human IRE1 luminal domain Q105C

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-04
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.916
Spacegroup name	P 65 2 2
Unit cell lengths	182.772, 182.772, 68.449
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	54.790 - 3.550
R-factor	0.3239
Rwork	0.323
R-free	0.33180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2hz6
RMSD bond length	0.003
RMSD bond angle	0.606
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	91.390	3.890
High resolution limit [Å]	3.550	3.550
Rmerge	0.180	2.242
Rmeas	0.189	2.355
Rpim	0.058	0.719
Number of reflections	8590	1996
<I/σ(I)>	11.7	1.5
Completeness [%]	100.0
Redundancy	19.3
CC(1/2)	1.000	0.797

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	293	9% MPD, 0.1M Hepes pH7.5