4HR2

Structure of nucleoside diphosphate kinase (NDK) from Burkholderia thailandensis bound to ADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2012-09-09
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 41 2 2
Unit cell lengths	91.240, 91.240, 90.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.427 - 1.950
R-factor	0.2092
Rwork	0.208
R-free	0.24040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ek2
RMSD bond length	0.009
RMSD bond angle	1.413
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.5.1)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.427		2.000
High resolution limit [Å]	1.950	8.720	1.950
Rmerge	0.062	0.019	0.442
Number of reflections	27811	363	1957
<I/σ(I)>	21.37	69.07	2.76
Completeness [%]	97.9	90.8	95.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	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, 1mM ADP, VAPOR DIFFUSION, SITTING DROP, temperature 298K