7COZ

Crystal Structure of double mutant Y115E Y117E human Secretory Glutaminyl Cyclase in complex with LSB-41

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	2017-12-15
Detector	RAYONIX MX-225
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	86.229, 149.366, 95.377
Unit cell angles	90.00, 97.34, 90.00

Refinement procedure

Resolution	43.030 - 1.850
R-factor	0.1975
Rwork	0.196
R-free	0.23620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ywy
Data reduction software	XDS
Data scaling software	Aimless (0.5.21)
Phasing software	PHASER (2.6.1)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.030	43.030	1.880
High resolution limit [Å]	1.850	10.130	1.850
Rmerge	0.147	0.077	0.768
Total number of observations	773340	4524	37977
Number of reflections	101712	641	5029
<I/σ(I)>	9.6	21.5	2.7
Completeness [%]	100.0	98.8	99.9
Redundancy	7.6	7.1	7.6
CC(1/2)	0.996	0.998	0.853

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