4XHF

Crystal structure of Shewanella oneidensis NqrC

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2014-10-07
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	70.914, 93.476, 71.139
Unit cell angles	90.00, 100.24, 90.00

Refinement procedure

Resolution	33.713 - 1.760
R-factor	0.1684
Rwork	0.166
R-free	0.20160
Structure solution method	SAD
RMSD bond length	0.004
RMSD bond angle	0.648
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.790
High resolution limit [Å]	1.760	4.780	1.760
Rmerge	0.065	0.044	0.384
Rmeas	0.075	0.050	0.456
Rpim	0.036	0.025	0.241
Total number of observations	370660
Number of reflections	89381
<I/σ(I)>	14.4
Completeness [%]	99.0	97.7	96.3
Redundancy	4.1	4.2	3.4
CC(1/2)		0.998	0.748

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	293	0.1 M MIB (malonate, imidazole and boric acid), 25% (w/v) PEG 1,500
1	VAPOR DIFFUSION, HANGING DROP	5	293	0.1 M MIB (malonate, imidazole and boric acid), 25% (w/v) PEG 1,500
2	VAPOR DIFFUSION, HANGING DROP	9	293	0.1 M bicine, 0.1 M NaCl, 27% (w/v) PEG 1,500, 20% (v/v) ethylene glycol
2	VAPOR DIFFUSION, HANGING DROP	9	293	0.1 M bicine, 0.1 M NaCl, 27% (w/v) PEG 1,500, 20% (v/v) ethylene glycol