8ACW

X-ray structure of Na+-NQR from Vibrio cholerae at 3.4 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-10-09
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.91
Spacegroup name	P 1 21 1
Unit cell lengths	93.720, 142.940, 103.390
Unit cell angles	90.00, 109.93, 90.00

Refinement procedure

Resolution	48.600 - 3.400
R-factor	0.2722
Rwork	0.270
R-free	0.30610
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]	48.600	48.600	3.600
High resolution limit [Å]	3.400	10.000	3.400
Rmerge	0.266	0.053	7.020
Rmeas	0.269	0.053	7.075
Total number of observations	2202591
Number of reflections	35115	1421	5501
<I/σ(I)>	13.61	78.77	0.63
Completeness [%]	99.3	97.8	99
Redundancy	62.725	58.228	63.352
CC(1/2)	1.000	1.000	0.321

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