8AD0

X-ray structure of Na+-NQR from Vibrio cholerae in different conformation at 3.1 A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-02-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91
Spacegroup name	P 1 21 1
Unit cell lengths	89.310, 142.150, 105.930
Unit cell angles	90.00, 109.83, 90.00

Refinement procedure

Resolution	48.120 - 3.110
R-factor	0.2505
Rwork	0.248
R-free	0.28780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4P6V
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1-4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.120	48.120	3.300
High resolution limit [Å]	3.100	10.000	3.100
Rmerge	0.088	0.026	1.995
Rmeas	0.104	0.031	2.365
Total number of observations	153823
Number of reflections	44650	1360	7312
<I/σ(I)>	9.01	38.62	0.7
Completeness [%]	98.7	97.3	94.6
Redundancy	3.445	3.24	3.432
CC(1/2)	0.998	0.998	0.320

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	40 mM KSCN, 21.0% PEG 2000MME, 100 mM Tris-acetic acid, 8% 1-propanol