6BXM

Crystal structure of Candidatus Methanoperedens nitroreducens Dph2 with 4Fe-4S cluster and SAM/cleaved SAM

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	61.887, 64.080, 158.368
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.812 - 2.252
R-factor	0.1775
Rwork	0.175
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lzc
RMSD bond length	0.007
RMSD bond angle	0.929
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.330
High resolution limit [Å]	2.250	4.850	2.250
Rmerge	0.097	0.037	0.579
Rmeas	0.110	0.042	0.662
Rpim	0.050	0.019	0.315
Total number of observations	138805
Number of reflections	30482	3250	3016
<I/σ(I)>	6.1
Completeness [%]	99.6	99	99.5
Redundancy	4.6	4.4	4.3
CC(1/2)		0.999	0.797

Crystallization Conditions

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