5C7P

Structure of Leishmania nucleoside diphostate kinase mutant P95S

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	2013-08-05
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.458
Spacegroup name	P 32 2 1
Unit cell lengths	113.191, 113.191, 95.243
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.155 - 3.144
R-factor	0.2022
Rwork	0.200
R-free	0.25330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ngs
RMSD bond length	0.005
RMSD bond angle	0.968
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP (11.1.03)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	3.260
High resolution limit [Å]	3.144	6.780	3.144
Rmerge	0.158	0.077	0.667
Total number of observations	54462
Number of reflections	12356
<I/σ(I)>	5
Completeness [%]	98.0	93.5	99.6
Redundancy	4.4	4	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291	1.4 mol.L-1 tri-sodium citrate pH 6.0