8UVL

Crystal structure of selective IRE1a inhibitor 29 at the enzyme active site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	193
Detector technology	PIXEL
Collection date	2019-04-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97853
Spacegroup name	C 2 2 21
Unit cell lengths	67.890, 166.834, 102.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.410 - 2.430
R-factor	0.184
Rwork	0.181
R-free	0.25100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.077
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.810	2.520
High resolution limit [Å]	2.430	2.430
Rmerge	0.060	1.038
Rmeas	0.065	1.128
Rpim	0.025	0.439
Total number of observations	147282	15096
Number of reflections	22437	2319
<I/σ(I)>	20.4	1.9
Completeness [%]	99.9
Redundancy	6.6	6.5
CC(1/2)	0.999	0.798

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	277	89mM HEPES pH 7.5, 32% PEG 200, 3% 6-aminohexanoic acid, 100mM lithium chloride