5V96

Crystal Structure of S-adenosyl-l-homocysteine Hydrolase from Naegleria fowleri with bound 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	2017-02-24
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	69.830, 134.330, 239.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.408 - 2.000
R-factor	0.1388
Rwork	0.138
R-free	0.17970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ond
RMSD bond length	0.007
RMSD bond angle	0.868
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.408	48.408	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.093	0.031	0.498
Rmeas	0.101	0.034	0.543
Number of reflections	152740	1878	11197
<I/σ(I)>	16.01	42.48	3.89
Completeness [%]	99.9	98.1	100
Redundancy	6.244	5.51	6.286
CC(1/2)	0.998	0.998	0.903

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	NafoA.00032.a.B1.PW37932 at 19.8 mg/ml incubated with 3 mM each SAH and NAD, then mixed 1:1 with an equal volume JCSG+(c4): 10% (w/v) PEG-6000, 0.1 M HEPES free acid/NaOH, pH = 7.0, cryoprotected with 20% ethylene glycol