9KTF

Ni(II)-bound Bacillus subtilis CpfC (HemH) Y13C variant modified with bromobimane

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-03
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.03
Spacegroup name	P 21 21 21
Unit cell lengths	49.010, 50.010, 118.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.100 - 1.440
R-factor	0.1655
Rwork	0.164
R-free	0.19170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.271
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX ((1.21.1_5286))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.100	1.450
High resolution limit [Å]	1.440	1.440
Rmerge	0.056	0.718
Rmeas	0.058	0.753
Number of reflections	53416	1045
<I/σ(I)>	26.58	3.58
Completeness [%]	99.3	95.5
Redundancy	13.4	11
CC(1/2)	1.000	0.893

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.2M MgCl2, 0.1M Bis-Tris, 25%(w/v) PEG4000, 4.5 mM NiCl2