5CAB

Structure of Leishmania nucleoside diphostate kinase mutant Del5-Cterm

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-05-08
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.458
Spacegroup name	P 21 3
Unit cell lengths	113.212, 113.212, 113.212
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.801 - 2.953
R-factor	0.2304
Rwork	0.229
R-free	0.26570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ngs
RMSD bond length	0.006
RMSD bond angle	1.199
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP (11.0.05)
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.060
High resolution limit [Å]	2.950	6.350	2.950
Rmerge	0.081	0.033	0.679
Total number of observations	51126
Number of reflections	10372
<I/σ(I)>	10.8
Completeness [%]	99.2	98.7	93.5
Redundancy	4.9	5	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.33	291	ammonium sulfate, citric acid buffer