9ORI

Crystal structure of clinically relevant H117Y mutant of AGR2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-02-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	39.974, 51.672, 134.066
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.210 - 1.740
R-factor	0.1845
Rwork	0.182
R-free	0.22290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.806
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.21rc1_5109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.210	1.790
High resolution limit [Å]	1.740	1.740
Rmerge		1.157
Number of reflections	29127	2027
<I/σ(I)>	7.75
Completeness [%]	100.0
Redundancy	5.9
CC(1/2)	0.996	0.366

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.1 M Sodium Cacodylate:HCL, pH 6.5 1.26 M Ammonium Sulfate