9KTC

Mn(II)-bound 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	48.730, 50.341, 118.803
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.350 - 1.500
R-factor	0.2085
Rwork	0.206
R-free	0.24620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.744
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX ((1.21.1_5286))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.350	46.350	1.600
High resolution limit [Å]	1.500	10.000	1.500
Rmerge	0.120	0.055	1.691
Rmeas	0.126	0.059	1.765
Number of reflections	47636	195	8239
<I/σ(I)>	12.95
Completeness [%]	99.9
Redundancy	12.3
CC(1/2)	0.997	0.997	0.603

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.2M MgCl2, 0.1M Bis-Tris, 30%(w/v) PEG3350, 4.5 mM MnCl2