7D8E

Crystal Structure of double mutant Y115E Y117E human Secretory Glutaminyl Cyclase in complex with LSB-09

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B2
Synchrotron site	SPring-8
Beamline	BL26B2
Temperature [K]	100
Detector technology	CCD
Collection date	2017-11-22
Detector	RAYONIX MX-225
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	86.181, 149.303, 94.539
Unit cell angles	90.00, 97.64, 90.00

Refinement procedure

Resolution	46.850 - 2.000
R-factor	0.2109
Rwork	0.209
R-free	0.25190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ywy
RMSD bond length	0.019
RMSD bond angle	1.237
Data reduction software	XDS
Data scaling software	Aimless (0.5.21)
Phasing software	PHASER (2.6.1)
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.850	46.850	2.040
High resolution limit [Å]	2.000	10.200	2.000
Rmerge	0.126	0.053	0.517
Total number of observations	611144	4637	34502
Number of reflections	79687	629	4516
<I/σ(I)>	12.9	28.8	4.5
Completeness [%]	100.0	99.1	100
Redundancy	7.7	7.4	7.6
CC(1/2)	0.997	0.997	0.925

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277.15	100 mM MES buffer pH 6.0-6.5, 46-67 mM NaOH, 100 mM ammonium sulfate