5IOM

Crystal Structure of Nucleoside Diphosphate Kinase from Schistosoma mansoni is space group P6322

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-07-25
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9200
Spacegroup name	P 63 2 2
Unit cell lengths	71.590, 71.590, 219.440
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.295 - 1.900
R-factor	0.1644
Rwork	0.162
R-free	0.20770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5iol
RMSD bond length	0.011
RMSD bond angle	1.023
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]	47.300	47.300	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.104	0.041	0.704
Number of reflections	27155
<I/σ(I)>	15.3	35.7	3.6
Completeness [%]	99.6	98.6	99.5
Redundancy	9.6	8	10
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	10% PEG 20 000, 20% v/v PEG MME 550, 100mM MES/imidazole pH 6.5, 20mM of each 1,6-hexanediol, 1-butanol,(RS)-1,2- propanediol, 2-propanol, 1,4-butanediol and 1,3-propanediol