4FKY

Crystal structure of nucleoside diphosphate kinase B from Trypanosoma brucei bound to GTP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2012-05-11
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	71.680, 121.490, 112.830
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.650 - 1.950
R-factor	0.1495
Rwork	0.147
R-free	0.18840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4f36
RMSD bond length	0.012
RMSD bond angle	1.523
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.000
High resolution limit [Å]	1.950	8.720	1.950
Rmerge	0.061	0.022	0.178
Number of reflections	35706	454	2263
<I/σ(I)>	23.6	55.76	6.39
Completeness [%]	98.5	98.5	85.8
Redundancy	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	TrbrA.00438.a.B1.PS01459 at 20.2 mg/mL against 40% MPD, 5% PEG8000, 0.1 M sodium cacodylate, pH 6.5, 2 mM GDP, 10 mM magnesium chloride, crystal tracking ID 234283b5, VAPOR DIFFUSION, SITTING DROP, temperature 289K