2AFX

Crystal structure of human glutaminyl cyclase in complex with 1-benzylimidazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-6A
Synchrotron site	Photon Factory
Beamline	BL-6A
Temperature [K]	123
Detector technology	CCD
Collection date	2004-06-13
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9750
Spacegroup name	H 3 2
Unit cell lengths	119.013, 119.013, 332.821
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 1.640
R-factor	0.186
Rwork	0.177
R-free	0.20500
Structure solution method	MAD
RMSD bond length	0.014
RMSD bond angle	1.870
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.700
High resolution limit [Å]	1.640	1.640
Rmerge	0.048	0.476
Number of reflections	100111
<I/σ(I)>	29.2	2.6
Completeness [%]	90.1	93.2
Redundancy	4	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	ammonium sulfate, dioxane, MES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	ammonium sulfate, dioxane, MES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	ammonium sulfate, dioxane, MES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K