2CAJ

NikR from Helicobacter pylori in closed trans-conformation and nickel bound to 4 intermediary sites

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Detector	ADSC CCD
Spacegroup name	P 61 2 2
Unit cell lengths	71.598, 71.598, 228.834
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.020 - 2.350
R-factor	0.232
Rwork	0.230
R-free	0.28200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NIKR FROM HELICOBACTER PYLORI SOLVED BY SAD METHOD USING MERCURY DERIVATIVE
RMSD bond length	0.017
RMSD bond angle	1.643
Data reduction software	MOSFLM
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.020	2.480
High resolution limit [Å]	2.350	2.350
Rmerge	0.070	0.490
Number of reflections	15378
<I/σ(I)>	8.4	1.6
Completeness [%]	99.7	99.7
Redundancy	7.4	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5		0.9-1.0 M NA-FORMATE, 0.1M NA-CITRATE PH 4.0. CRYSTAL WAS SOAKED IN MOTHER LIQUOR WITH 30% GLYCEROL AND 0.02 M NICKEL CHLORIDE DURING ONE HOUR.