5HGI

Crystal structure of apo human IRE1 alpha

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	CCD
Collection date	2014-07-09
Detector	ADSC QUANTUM 315
Wavelength(s)	1
Spacegroup name	C 2 2 21
Unit cell lengths	68.039, 169.196, 104.138
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.343 - 2.584
R-factor	0.2145
Rwork	0.213
R-free	0.24750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3p23
RMSD bond length	0.004
RMSD bond angle	0.641
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	84.600	2.676
High resolution limit [Å]	2.580	2.584
Rmerge	0.054	0.854
Number of reflections	19194
<I/σ(I)>	20.47	2.37
Completeness [%]	99.7	99.68
Redundancy	6.4	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	277	Crystallization buffer: 25 mM Bis-Tris Propane pH 9, 39% PEG 200, 250 mM CsCl, 10% glycerol. After setting up the crystallization drop with the mother liquor in a 1:1 uL ratio using the liquid bridge method, 2-mercaptoethanol was added to the reservoir at a final concentration of 143 mM. Crystals were cryoprotected in the same reservoir crystallization buffer.