4F4A

Crystal structure of Nucleoside diphosphate kinase B from Trypanosoma brucei, UDP-bound form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2012-05-08
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.541780
Spacegroup name	C 2 2 21
Unit cell lengths	71.830, 121.510, 113.170
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.744 - 2.100
R-factor	0.16
Rwork	0.158
R-free	0.19500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.460
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.744		2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.077	0.020	0.257
Number of reflections	28728	367	1974
<I/σ(I)>	23.16	74.3	7.5
Completeness [%]	98.1	96.1	91.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	290	EBS internal tracking number 234285A5: JCSG A5, protein: 20.2 mg/mL TrbrA.00438.a.B1 PS01459 in 25 mM HEPES, pH 7.0, 500 mM sodium chloride, 2 mM DTT, 0.025% sodium azide, 5% glycerol, crystallant: 20% PEG3350, 200 mM magnesium formate, 2 mM UDP, 10 mM magnesium chloride, VAPOR DIFFUSION, SITTING DROP, temperature 290K