9FXH

Crystal structure of cobalt(II)-substituted double mutant Y115E Y117E human Glutaminyl Cyclase

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-12-03
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.95374
Spacegroup name	C 1 2 1
Unit cell lengths	86.185, 149.266, 96.007
Unit cell angles	90.00, 96.87, 90.00

Refinement procedure

Resolution	61.760 - 2.300
R-factor	0.20716
Rwork	0.205
R-free	0.25657
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.382
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.760	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.157	0.621
Rmeas	0.194	0.772
Rpim	0.112	0.452
Number of reflections	50664	4761
<I/σ(I)>	7	2.2
Completeness [%]	95.2	97
Redundancy	5.4
CC(1/2)	0.989	0.747

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	281	0.1-0.2 M ammonium sulphate and 0.1 M MES, pH 6.0