9KTB

Bacillus subtilis CpfC (HemH) Y13C variant modified with bromobimane

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-03
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	48.816, 49.912, 118.938
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.160 - 1.130
R-factor	0.1705
Rwork	0.170
R-free	0.18760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.249
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]	45.160	45.160	1.150
High resolution limit [Å]	1.130	10.000	1.130
Rmerge	0.046	0.030	0.461
Rmeas	0.049	0.033	0.510
Number of reflections	109244	189	5389
<I/σ(I)>	20.02
Completeness [%]	99.8
Redundancy	8.4
CC(1/2)	0.999	0.998	0.894

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) PEG3000