9IVV

Crystal structure of human secretory glutaminyl cyclase in complex with the inhibitor 3-((2-(1H-imidazol-5-yl)ethyl)carbamoyl)-4-amino-1,2,5-oxadiazole 2-oxide (compound 13)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	195
Detector technology	PIXEL
Collection date	2024-07-21
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97946
Spacegroup name	F 41 3 2
Unit cell lengths	274.600, 274.600, 274.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.325 - 2.961
R-factor	0.2109
Rwork	0.206
R-free	0.25520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pbb
RMSD bond length	0.023
RMSD bond angle	1.325
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.330	3.040
High resolution limit [Å]	2.960	2.960
Rmerge	0.560	4.906
Rmeas	0.564	4.937
Rpim	0.064	0.549
Total number of observations	1460010	111460
Number of reflections	19047	1392
<I/σ(I)>	12.3	1.5
Completeness [%]	99.9
Redundancy	76.7	80.1
CC(1/2)	0.997	0.628

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	12-16% (v/v) polyethylene glycol 4000, 0.2 M MgCl2 and 0.1 M Tris-HCl at pH 8.5.