9KTH

Zn(II)-bound CpfC (HemH) Y13C variant modified with bromobimane

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.28215
Spacegroup name	P 21 21 21
Unit cell lengths	48.448, 49.645, 117.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.950 - 1.900
R-factor	0.2014
Rwork	0.199
R-free	0.24700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.767
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]	37.950	37.950	2.000
High resolution limit [Å]	1.900	10.000	1.900
Rmerge	0.142	0.075	0.803
Rmeas	0.145	0.077	0.819
Number of reflections	22912	189	3154
<I/σ(I)>	19.48
Completeness [%]	99.2
Redundancy	13.7
CC(1/2)	0.999	0.999	0.940

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