6APH

Crystal structure of Adenosylhomocysteinase from Elizabethkingia anophelis NUHP1 in complex with NAD and Adenosine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2016-08-04
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 64 2 2
Unit cell lengths	132.590, 132.590, 102.800
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.400 - 1.650
R-factor	0.1483
Rwork	0.148
R-free	0.16950
Structure solution method	SAD
RMSD bond length	0.009
RMSD bond angle	1.037
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.7.17)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.400	50.000	1.690
High resolution limit [Å]	1.650	7.380	1.650
Rmerge	0.055	0.034	0.470
Rmeas	0.057	0.036	0.493
Number of reflections	63783	798	4689
<I/σ(I)>	24.89	51.54	4.66
Completeness [%]	99.2	92.9	99.9
Redundancy	10.984	9.505	11.016
CC(1/2)	0.999	0.999	0.940

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	RigakuReagents screen JCSG+ b5 (40% MPD, 5% PEG8000, 100 mM sodium cacodylate / HCl, pH 6.5), 20 mg/mL ElanA.00032.a.B1.PS38147 + 2 mM magnesium chloride + 2 mM ATP (added by mistake due to sample mix-up), cryoprotection: direct, puck: GLC4-2, for phasing, a crystal from the same well was incubated in 10% ethylene glycol + 5 M potassium iodide (final concentration 500 mM), data collected in-house
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	RigakuReagents screen JCSG+ b5 (40% MPD, 5% PEG8000, 100 mM sodium cacodylate / HCl, pH 6.5), 20 mg/mL ElanA.00032.a.B1.PS38147 + 2 mM magnesium chloride + 2 mM ATP (added by mistake due to sample mix-up), cryoprotection: direct, puck: GLC4-2, for phasing, a crystal from the same well was incubated in 10% ethylene glycol + 5 M potassium iodide (final concentration 500 mM), data collected in-house