6XDB

Crystal structure of IRE1a in complex with G-6904

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]	93
Detector technology	PIXEL
Collection date	2018-09-12
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.99999
Spacegroup name	C 2 2 21
Unit cell lengths	68.652, 168.441, 101.676
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.523 - 2.450
R-factor	0.1948
Rwork	0.193
R-free	0.22740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6urc
RMSD bond length	0.004
RMSD bond angle	0.627
Data reduction software	XDS
Data scaling software	Aimless (0.5.28)
Phasing software	PHASER
Refinement software	PHENIX (1.12-2829_final)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.523	43.520	2.580
High resolution limit [Å]	2.450	7.750	2.450
Rmerge	0.060	0.022	0.882
Rmeas	0.065	0.024	0.957
Rpim	0.026	0.010	0.369
Total number of observations		4380	20845
Number of reflections	22097	777	3168
<I/σ(I)>	13.9	43.7	1.5
Completeness [%]	100.0	99.6	100
Redundancy	6.3	5.6	6.6
CC(1/2)	0.999	0.999	0.760

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1 M Hepes pH 7.5, 42% PEG200, 1 M Lithium chloride, 3% w/v 6-Aminohexanoic acid