5ZSQ

NifS from Hydrogenimonas thermophila, soaked with L-cysteine for 4 min

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	137.500, 137.500, 98.700
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.007 - 3.211
R-factor	0.1998
Rwork	0.197
R-free	0.24470
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]	45.007	45.007	3.310
High resolution limit [Å]	3.210	10.000	3.210
Rmerge	0.189	0.035	0.890
Rmeas	0.208	0.038	0.978
Total number of observations	199285
Number of reflections	17458	1109	2990
<I/σ(I)>	9.5	39.65	2.06
Completeness [%]	99.9	99.1	99.8
Redundancy	5.845	5.716	5.864
CC(1/2)	0.993	0.999	0.834

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% (v/v) PEG 8000