9KTE

Co(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 R 4M
Wavelength(s)	1.03
Spacegroup name	P 21 21 21
Unit cell lengths	49.148, 50.176, 119.445
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.260 - 1.460
R-factor	0.1729
Rwork	0.172
R-free	0.19580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.021
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]	46.260	46.260	1.470
High resolution limit [Å]	1.460	10.000	1.460
Rmerge	0.068	0.035	1.180
Rmeas	0.071	0.037	1.226
Number of reflections	52161	194	1067
<I/σ(I)>	22.13
Completeness [%]	100.0
Redundancy	13.2
CC(1/2)	1.000	0.999	0.830

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