44IC

Crystal structure of human glutaminyl cyclase in complex with Inhibitor 1258

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	272.857, 272.857, 272.857
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	82.270 - 1.780
R-factor	0.2016
Rwork	0.201
R-free	0.21150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.121
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]	96.470	1.810
High resolution limit [Å]	1.780	1.780
Rmerge	0.147	2.186
Rmeas	0.148	2.319
Rpim	0.018	0.748
Total number of observations	4420979	32296
Number of reflections	81774	3563
<I/σ(I)>	16.5	0.4
Completeness [%]	98.6
Redundancy	54.1	9.1
CC(1/2)	0.999	0.310

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.