4PL3

Crystal structure of murine IRE1 in complex with MKC9989 inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	CCD
Collection date	2012-03-07
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	246.080, 90.500, 72.130
Unit cell angles	90.00, 91.88, 90.00

Refinement procedure

Resolution	72.091 - 2.900
R-factor	0.2021
Rwork	0.201
R-free	0.23360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3p23
RMSD bond length	0.017
RMSD bond angle	1.384
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1175))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	72.090		2.980
High resolution limit [Å]	2.900	12.970	2.900
Rmerge	0.131	0.040	0.846
Rmeas	0.153	0.046	0.998
Total number of observations	125401
Number of reflections	21893	374	2564
<I/σ(I)>	7.14	23.47	1.17
Completeness [%]	96.2	88.2	99.7
Redundancy	3.69

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.1 M HEPES, 12% PEG8000, 8% ethylene glycol