6BXO

Crystal structure of Candidatus Methanoperedens nitroreducens Dph2 with 4Fe-4S cluster and SAH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-01
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	31.442, 128.031, 141.925
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.533 - 1.655
R-factor	0.1826
Rwork	0.181
R-free	0.21670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lzc
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.710
High resolution limit [Å]	1.650	3.550	1.650
Rmerge	0.053	0.035	0.557
Rmeas	0.063	0.042	0.665
Rpim	0.034	0.023	0.356
Total number of observations	210888
Number of reflections	67396	7055	6516
<I/σ(I)>	12.4
Completeness [%]	97.1	95.4	96.5
Redundancy	3.1	3.1	3.1
CC(1/2)		0.997	0.755

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	65 mM HEPES, pH 6.5-7.0, and 18-25% (w/v) polyethylene glycol (PEG) 1000