4F36

Crystal structure of Nucleoside diphosphate kinase B from Trypanosoma brucei, apo form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-04-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0331710
Spacegroup name	P 21 21 21
Unit cell lengths	52.460, 123.670, 145.360
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.300
R-factor	0.2
Rwork	0.198
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3r9l
RMSD bond length	0.014
RMSD bond angle	1.411
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]	50.000		2.360
High resolution limit [Å]	2.300	10.280	2.300
Rmerge	0.077	0.052	0.486
Number of reflections	42511	521	2857
<I/σ(I)>	12.47	28.5	2.3
Completeness [%]	98.8	92.5	91.3
Redundancy	4.3		3.11

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	290	EBS internal tracking number 233837B2: JCSG B2, 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 sodium isothiocyanate, VAPOR DIFFUSION, SITTING DROP, temperature 290K