2AFS

Crystal structure of the genetic mutant R54W of human glutaminyl cyclase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL12B2
Synchrotron site	SPring-8
Beamline	BL12B2
Temperature [K]	123
Detector technology	CCD
Collection date	2004-11-21
Detector	ADSC QUANTUM 4
Wavelength(s)	1.009
Spacegroup name	H 3 2
Unit cell lengths	119.447, 119.447, 333.848
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.220
R-factor	0.199
Rwork	0.189
R-free	0.22200
Structure solution method	MAD
RMSD bond length	0.009
RMSD bond angle	1.440
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]	30.000	2.300
High resolution limit [Å]	2.220	2.220
Rmerge	0.078	0.490
Number of reflections	45198
<I/σ(I)>	19.3	3.2
Completeness [%]	98.9	97.3
Redundancy	3.7	3.2

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