5TLS

2.4 Angstrom Crystal Structure of S-adenosylhomocysteinase from Cryptosporidium parvum in Complex with DZ2002 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 21 21 21
Unit cell lengths	118.520, 133.027, 174.860
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.950 - 2.400
R-factor	0.15178
Rwork	0.150
R-free	0.18710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5hm8
RMSD bond length	0.009
RMSD bond angle	1.505
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	2.440
High resolution limit [Å]	2.400	2.400
Rmerge	0.102	0.734
Number of reflections	109137
<I/σ(I)>	16.8	2.6
Completeness [%]	100.0	99.9
Redundancy	5.9	5.7
CC(1/2)		0.892

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 ZD2002, 1mM NAD; Screen: JCSG+ (A11), 0.2M Ammonium phosphate, 0.1M Tris-HCL (pH 8.5), 50% (v/v) MPD.