6YI1

Crystal structure of human glutaminyl cyclase in complex with Glu(gamma-hydrazide)-Phe-Ala

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-11-08
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.85
Spacegroup name	H 3 2
Unit cell lengths	120.380, 120.380, 331.910
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	88.279 - 1.920
R-factor	0.1606
Rwork	0.159
R-free	0.18620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2afm
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_2940)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	88.279	100.000	2.020
High resolution limit [Å]	1.920	50.000	1.920
Rmerge	0.119	0.046	0.723
Rmeas	0.129	0.060	0.790
Total number of observations	418679
Number of reflections	70565	6	9857
<I/σ(I)>	9.89	26.59	1.79
Completeness [%]	99.4	75	99.6
Redundancy	5.933	1.833	5.86
CC(1/2)	0.997	1.000	0.682

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	1.6M ammonium sulfate, 0.1M MES pH 6.5, 4% (v/v) 1,4-Dioxane