5ZSP

NifS from Hydrogenimonas thermophila

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NE3A
Synchrotron site	Photon Factory
Beamline	AR-NE3A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-23
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1
Spacegroup name	P 65
Unit cell lengths	134.940, 134.940, 98.760
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.486 - 2.570
R-factor	0.2155
Rwork	0.214
R-free	0.23780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1eg5
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.486	45.486	2.670
High resolution limit [Å]	2.570	10.000	2.570
Rmerge	0.089	0.026	0.951
Rmeas	0.092	0.026	0.977
Total number of observations	659039
Number of reflections	32592	579	3495
<I/σ(I)>	26.59	87.74	4.19
Completeness [%]	99.8	99	99.8
Redundancy	20.221	20.254	19.307
CC(1/2)	0.999	0.999	0.945

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.2M Magnesium chloride, 0.1M Tris-HCl, 20% (w/v) PEG 8000