44IB

Crystal structure of human glutaminyl cyclase in complex with Inhibitor LL1260

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	195
Detector technology	PIXEL
Collection date	2026-06-28
Detector	DECTRIS PILATUS3 X CdTe 1M
Wavelength(s)	0.97861
Spacegroup name	F 41 3 2
Unit cell lengths	272.375, 272.375, 272.375
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	96.300 - 1.890
R-factor	0.1713
Rwork	0.171
R-free	0.19510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.199
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	96.300	1.920
High resolution limit [Å]	1.890	1.890
Number of reflections	67279	2533
<I/σ(I)>	18.54
Completeness [%]	97.2
Redundancy	51.73
CC(1/2)	0.999	0.313

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	12% to 25% PEG 4000; 0.2 M MgCl2; 0.1 M Tris-HCL pH 8.0.