9ISD

Crystal structure of human secretory glutaminyl cyclase in complex with the inhibitor N-(1H-benzo[d]imidazol-5-yl)-1-phenylmethanesulfonamide (compound 5)

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	2024-07-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97946
Spacegroup name	P 1
Unit cell lengths	114.540, 116.476, 122.750
Unit cell angles	96.21, 114.92, 109.69

Refinement procedure

Resolution	39.212 - 2.367
R-factor	0.1897
Rwork	0.189
R-free	0.26210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pbb
RMSD bond length	0.024
RMSD bond angle	1.801
Data reduction software	autoPX (V2.0)
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.212	2.240
High resolution limit [Å]	2.184	2.184
Rmerge	0.324	1.877
Rmeas	0.391	2.284
Rpim	0.215	1.276
Number of reflections	262894	19392
<I/σ(I)>	4.95	0.49
Completeness [%]	97.8
Redundancy	3.33
CC(1/2)	0.196	0.090

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.