9KTD

Fe(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)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	48.092, 49.542, 117.311
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.850 - 1.380
R-factor	0.173
Rwork	0.171
R-free	0.20720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.368
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]	50.000	50.000	1.400
High resolution limit [Å]	1.380	10.000	1.380
Rmerge	0.054	0.023	1.483
Rmeas	0.056	0.024	1.544
Number of reflections	58482	185	2404
<I/σ(I)>	25.22
Completeness [%]	100.0
Redundancy	12.9
CC(1/2)	1.000	1.000	0.791

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 Fe(NH4)2(SO4)2