7QTH

Crystal structure of the Shewanella oneidensis MR1 MtrC mutant C453A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-19
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	53.061, 89.797, 154.286
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	77.730 - 1.900
R-factor	0.1535
Rwork	0.151
R-free	0.19560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lm8
RMSD bond length	0.015
RMSD bond angle	2.813
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	154.290	154.290	1.940
High resolution limit [Å]	1.900	9.110	1.900
Rmerge	0.099	0.032	0.441
Rmeas	0.107	0.035	0.484
Rpim	0.042	0.014	0.198
Total number of observations	385137	3550	21779
Number of reflections	58700	627	3699
<I/σ(I)>	14	35	4
Completeness [%]	99.5	99	99.3
Redundancy	6.6	5.7	5.9
CC(1/2)	0.997	0.999	0.902

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	289	21% PEG 6000, 0.1 M CaCl2, 0.2 M Sodium acetate, pH 5.0