5ZSS

L-Cysteine-PLP reaction intermediate of NifS from Hydrogenimonas thermophila

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	138.200, 138.200, 99.100
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.782 - 3.170
R-factor	0.1904
Rwork	0.188
R-free	0.23790
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]	45.782	45.782	3.270
High resolution limit [Å]	3.170	10.000	3.170
Rmerge	0.176	0.031	0.977
Rmeas	0.193	0.034	1.073
Total number of observations	210918
Number of reflections	18389	1122	3194
<I/σ(I)>	11.86	46.78	2.21
Completeness [%]	100.0	99.2	99.8
Redundancy	5.873	5.7	5.874
CC(1/2)	0.992	0.999	0.808

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