9FXG

Crystal structure of double mutant Y115E Y117E human Glutaminyl Cyclase in apo-state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
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 S 16M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	86.281, 149.309, 95.711
Unit cell angles	90.00, 96.96, 90.00

Refinement procedure

Resolution	58.700 - 1.960
R-factor	0.21048
Rwork	0.208
R-free	0.25717
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.543
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.700	2.000
High resolution limit [Å]	1.960	1.960
Rmerge	0.102	0.286
Rmeas	0.136	0.389
Rpim	0.090	0.263
Number of reflections	80418	4597
<I/σ(I)>	6.2	2.7
Completeness [%]	93.8	94.5
Redundancy	2.8	2.6
CC(1/2)	0.983	0.860

Crystallization Conditions

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