5GO1

Structural, Functional characterization and discovery of novel inhibitors of Leishmania amazonensis Nucleoside Diphosphatase Kinase (NDK)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2012-11-17
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.954
Spacegroup name	P 63 2 2
Unit cell lengths	115.180, 115.180, 62.180
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	99.750 - 2.500
R-factor	0.22707
Rwork	0.225
R-free	0.26550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ngr
RMSD bond length	0.020
RMSD bond angle	1.992
Data reduction software	iMOSFLM (7.0.9)
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.750	2.640
High resolution limit [Å]	2.500	2.500
Rmerge	0.072	0.790
Number of reflections	8621
<I/σ(I)>	19.8	2.3
Completeness [%]	98.4	95.2
Redundancy	13.8	10.1
CC(1/2)	0.990	0.768

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	PEG MME 500, Bis-Tris Propane, Magnesium chloride, 30% ethylene glycol used as cryoprotectant