2CAD

NikR from Helicobacter pylori in closed trans-conformation and nickel bound to 2F, 2X and 2I sites.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Detector	ADSC CCD
Spacegroup name	P 61 2 2
Unit cell lengths	70.807, 70.807, 228.613
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	61.310 - 2.300
R-factor	0.204
Rwork	0.202
R-free	0.25700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NIKR FROM HELICOBACTER PYLORI SOLVED BY SAD METHOD USING MERCURY DERIVATIVE.
RMSD bond length	0.014
RMSD bond angle	1.586
Data reduction software	MOSFLM
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.310	2.420
High resolution limit [Å]	2.300	2.300
Rmerge	0.090	0.470
Number of reflections	16035
<I/σ(I)>	6.8	1.6
Completeness [%]	100.0	100
Redundancy	7.9	8.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		4.6		0.9-1.0 M NA-FORMATE, 0.1 M NA-CITRATE PH 4.0. CRYSTAL WAS SOAKED IN MOTHER LIQUOR WITH 30% GLYCEROL AND 0.1 M NICKEL SULFATE DURING ONE DAY.