5KK8

Crystal structure of Nucleoside Diphosphate Kinase from Schistosoma mansoni in complex with ADP

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	2012-07-25
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9200
Spacegroup name	P 63 2 2
Unit cell lengths	71.450, 71.450, 219.340
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	59.553 - 2.110
R-factor	0.1697
Rwork	0.168
R-free	0.19870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5iom
RMSD bond length	0.007
RMSD bond angle	0.962
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]	61.880	61.880	2.160
High resolution limit [Å]	2.110	9.440	2.110
Rmerge	0.085	0.027	0.710
Number of reflections	20075
<I/σ(I)>	27.7
Completeness [%]	100.0	99.4	100
Redundancy	18.9	14.5	19.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	10% (w/v) PEG-8000, 100mM Tris pH 7.0, 200mM MgCl2