5ZST

NifS from Hydrogenimonas thermopile in a persulfurated form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	CCD
Collection date	2017-12-24
Detector	ADSC QUANTUM 270
Wavelength(s)	1
Spacegroup name	P 65
Unit cell lengths	136.940, 136.940, 98.820
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.610 - 3.100
R-factor	0.2036
Rwork	0.202
R-free	0.23580
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]	45.610	45.610	3.200
High resolution limit [Å]	3.100	10.000	3.100
Rmerge	0.185	0.031	0.975
Rmeas	0.204	0.034	1.070
Total number of observations	217677
Number of reflections	37536	1110	3396
<I/σ(I)>	11.49	45.33	2.05
Completeness [%]	99.9	99.2	99.8
Redundancy	5.799	5.714	5.871
CC(1/2)	0.989	0.999	0.746

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, 5mM L-Cysteine