5IOL

Crystal structure of Nucleoside Diphosphate Kinase from Schistosoma mansoni

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-04-15
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9200
Spacegroup name	C 1 2 1
Unit cell lengths	211.760, 82.270, 122.370
Unit cell angles	90.00, 104.89, 90.00

Refinement procedure

Resolution	59.130 - 1.741
R-factor	0.1644
Rwork	0.163
R-free	0.19090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ndl
RMSD bond length	0.005
RMSD bond angle	0.716
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.130	59.130	1.790
High resolution limit [Å]	1.740	7.780	1.740
Rmerge	0.070	0.031	0.704
Number of reflections	204192
<I/σ(I)>	11.2	32.5	1.9
Completeness [%]	98.4	97.2	98.3
Redundancy	3.4	3.5	3.3
CC(1/2)	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	10% PEG 20000, 20%PEG MME 550 100 mM MOPS/HEPES-Na pH 7.5. 20mM of each sodiuml-glutamate, DL-alanine, glycine, DL-lysine HCl, DL-serine