4U9S

Crystal structure of NqrC from Vibrio cholerae

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	2013-10-28
Detector	PSI PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	46.690, 41.730, 61.410
Unit cell angles	90.00, 103.73, 90.00

Refinement procedure

Resolution	45.355 - 1.700
R-factor	0.1871
Rwork	0.186
R-free	0.20560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lwx
RMSD bond length	0.010
RMSD bond angle	0.952
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.800
High resolution limit [Å]	1.700	10.000	1.700
Rmerge	0.184	0.072	6.997
Rmeas	0.192	0.075	7.294
Total number of observations	329901
Number of reflections	25518	141	3985
<I/σ(I)>	10.38	33.39	0.68
Completeness [%]	99.9	98.6	99.7
Redundancy	12.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	0.1 M Tris pH 8.5, 12.5% PEG 1000, 12.5% PEG 3350, 12.5% MPD, 0.03 M NaF, 0.03 M NaBr, 0.03 M NaI