4FKX

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2012-05-12
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	71.630, 121.370, 112.870
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.330 - 1.700
R-factor	0.1536
Rwork	0.152
R-free	0.18210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4f36
RMSD bond length	0.011
RMSD bond angle	1.525
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmerge	0.079	0.039	0.438
Number of reflections	53372	682	3583
<I/σ(I)>	32.77	149.43	3.24
Completeness [%]	98.1	98.3	90.2
Redundancy	8.5

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 CDP, 10 mM magnesium chloride, crystal tracking ID 234284b5, VAPOR DIFFUSION, SITTING DROP, temperature 289K