9GOW

Crystal structure of phosphorylated human IRE1a in complex with IA107

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-26
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.96770
Spacegroup name	P 1
Unit cell lengths	67.180, 77.500, 141.060
Unit cell angles	74.61, 78.09, 65.63

Refinement procedure

Resolution	47.910 - 3.000
R-factor	0.2336
Rwork	0.231
R-free	0.28070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.556
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.910	47.910	3.080
High resolution limit [Å]	3.000	13.420	3.000
Rmerge	0.205	0.052	2.220
Rmeas	0.239	0.061	2.576
Number of reflections	45730	528	3397
<I/σ(I)>	6.14
Completeness [%]	91.9
Redundancy	3.8
CC(1/2)	0.989	0.994	0.282

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	293.15	0.12 M NaCl, 0.05 M Bicine, 36 v/v% PEG300