6BXN

Crystal structure of Candidatus Methanoperedens nitroreducens Dph2 with 4Fe-4S cluster and 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	31.476, 127.190, 142.462
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.488 - 2.079
R-factor	0.2084
Rwork	0.206
R-free	0.25990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lzc
RMSD bond length	0.008
RMSD bond angle	0.926
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	2.150
High resolution limit [Å]	2.080	4.480	2.080
Rmerge	0.093	0.048	0.579
Rmeas	0.105	0.054	0.654
Rpim	0.047	0.024	0.298
Total number of observations	159054
Number of reflections	35318	3723	3416
<I/σ(I)>	6.3
Completeness [%]	99.0	97	98.7
Redundancy	4.5	4.4	4.4
CC(1/2)		0.998	0.842

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