8XGT

Crystal structure of human secretory glutaminyl cyclase in complex with (Z)-3-((1H-benzo[d]imidazol-5-yl)methylene)-4-hydroxyindolin-2-one

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	2023-06-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	83.962, 217.386, 242.375
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.857 - 2.813
R-factor	0.1956
Rwork	0.194
R-free	0.28200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.038
RMSD bond angle	1.946
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	161.830	2.960
High resolution limit [Å]	2.810	2.810
Rmerge	0.114	0.883
Rmeas	0.125	0.967
Rpim	0.051	0.391
Total number of observations	646754	94452
Number of reflections	107900	15619
<I/σ(I)>	13.5	2.4
Completeness [%]	99.3
Redundancy	6	6
CC(1/2)	0.998	0.815

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	12% -16% PEG 4000, 0.2M MgCl2, 0.1M Tris HCl, pH 8.5