5TJ9

2.6 Angstrom Crystal Structure of S-adenosylhomocysteinase from Cryptosporidium parvum in Complex with Aristeromycin and NAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-02
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 1 21 1
Unit cell lengths	66.331, 184.904, 102.508
Unit cell angles	90.00, 107.80, 90.00

Refinement procedure

Resolution	29.880 - 2.600
R-factor	0.17064
Rwork	0.168
R-free	0.21830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5hm8
RMSD bond length	0.008
RMSD bond angle	1.452
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.640
High resolution limit [Å]	2.600	2.600
Rmerge	0.095	0.684
Number of reflections	72106
<I/σ(I)>	14.5	2.1
Completeness [%]	100.0	100
Redundancy	4.5	4.5
CC(1/2)		0.704

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	295	Protein: 9.3 mg/ml, 0.1M Tris HCl (pH 8.3), 1mM NAD, 1mM Aristeromycin; Screen: Classics II (F9), 0.2M Ammonium sulfate, 0.1M Tris-HCL (pH 8.5), 25% (w/v) PEG 3350