9FXJ

Crystal structure of cobalt(II)-substituted double mutant Y115E Y117E human Glutaminyl Cyclase in complex with PBD-150

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	2024-05-14
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	1.58955
Spacegroup name	C 1 2 1
Unit cell lengths	86.393, 149.627, 96.158
Unit cell angles	90.00, 96.82, 90.00

Refinement procedure

Resolution	74.810 - 3.060
R-factor	0.17239
Rwork	0.171
R-free	0.20236
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.253
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]	74.810	3.270
High resolution limit [Å]	3.060	3.060
Rmerge	0.227	0.531
Rmeas	0.289	0.676
Rpim	0.139	0.329
Number of reflections	20036	3926
<I/σ(I)>	5.1	2.1
Completeness [%]	92.5	95
Redundancy	4.4	4.3
CC(1/2)	0.950	0.773

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