4DUT

The structure of nucleoside diphosphate kinase (NDK) from Burkholderia thailandensis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2012-01-19
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P 41 21 2
Unit cell lengths	80.720, 80.720, 112.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.007 - 2.500
R-factor	0.2138
Rwork	0.211
R-free	0.26350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pj9
RMSD bond length	0.010
RMSD bond angle	1.371
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.007		2.570
High resolution limit [Å]	2.500	11.180	2.500
Rmerge	0.097	0.016	0.525
Number of reflections	13496	192	968
<I/σ(I)>	25.98	71.86	4.13
Completeness [%]	99.6	93.7	99.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	289	ButhA.00438.a.A1 PS01186 at 42.64 mg/mL, 1.5 M ammonium sulfate, 0.1 M Bis-Tris propane, pH 7.0, cryoprotectant: 15% ethylene glycol, VAPOR DIFFUSION, SITTING DROP, temperature 289K