3LJ2

IRE1 complexed with JAK Inhibitor I

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Detector technology	CCD
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 32 1 2
Unit cell lengths	126.180, 126.180, 175.160
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	51.500 - 3.330
R-factor	0.256
Rwork	0.254
R-free	0.29300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2rio
RMSD bond length	0.016
RMSD bond angle	1.749
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.9)
Phasing software	PHASER
Refinement software	REFMAC (5.5.0072)

Data quality characteristics

	Overall
Low resolution limit [Å]	51.500
High resolution limit [Å]	3.330
Number of reflections	22369
Completeness [%]	94.9
Redundancy	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop		298	hanging drop, temperature 298K