7XES

NifS with L-penicillamine

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)	1.000
Spacegroup name	P 41 21 2
Unit cell lengths	102.936, 102.936, 132.067
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.910 - 3.000
R-factor	0.1735
Rwork	0.171
R-free	0.21530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wt2
RMSD bond length	0.011
RMSD bond angle	2.216
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]	48.910	48.910	3.100
High resolution limit [Å]	3.000	10.000	3.000
Rmerge	0.074	0.018	0.886
Rmeas	0.077	0.019	0.923
Total number of observations	188633
Number of reflections	14795	468	1368
<I/σ(I)>	27.43	96.4	3.22
Completeness [%]	99.9	98.7	100
Redundancy	12.75	11.579	12.936
CC(1/2)	1.000	1.000	0.932

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