4DI6

crystal structure of nucleoside-diphosphate kinase from Borrelia burgdorferi

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2011-10-28
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.978560
Spacegroup name	P 63
Unit cell lengths	135.260, 135.260, 126.650
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.220 - 2.400
R-factor	0.177
Rwork	0.175
R-free	0.22800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.259
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.460
High resolution limit [Å]	2.400	2.400
Rmerge	0.109	0.540
Number of reflections	50359
<I/σ(I)>	15.33	4.2
Completeness [%]	97.9	99.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289	EBS INTERNAL TRACKING NUMBER 8.5, 20% PEG 3500. BOBUA.00664.A.A1 PS00257 AT 17 MG/ML, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 289K, pH 8.50