3NGR

Crystal structure of Leishmania nucleoside diphosphate kinase b with unordered nucleotide-binding loop.

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	2010-03-10
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.458
Spacegroup name	P 63 2 2
Unit cell lengths	120.769, 120.769, 64.892
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	104.590 - 2.950
R-factor	0.25731
Rwork	0.253
R-free	0.35050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	: 1NSK
RMSD bond length	0.029
RMSD bond angle	2.572
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	104.590	3.060
High resolution limit [Å]	2.950	2.950
Rmerge	0.086	0.347
Number of reflections	6148
<I/σ(I)>		4.5
Completeness [%]	98.0	86.5
Redundancy	11.2	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	sodium/potassium phosphate, pH pH 4.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K