7XEQ

NifS with D-cysteine

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	PIXEL
Collection date	2021-02-28
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	1
Spacegroup name	P 41 21 2
Unit cell lengths	103.500, 103.500, 132.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.140 - 2.900
R-factor	0.1832
Rwork	0.181
R-free	0.22510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wt2
RMSD bond length	0.012
RMSD bond angle	2.254
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.140	49.140	3.000
High resolution limit [Å]	2.900	10.000	2.900
Rmerge	0.075	0.023	0.791
Rmeas	0.078	0.024	0.825
Total number of observations	207089
Number of reflections	16554	478	1561
<I/σ(I)>	23.63	66.92	3.44
Completeness [%]	99.9	99	100
Redundancy	12.51	11.713	12.721
CC(1/2)	1.000	1.000	0.925

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	85 mM HEPES-NaOH, 17% (w/v) PEG4000, 15% (v/v) glycerol, 8.5% (v/v) isopropanol