8I57

Uroporphyrin III (UPIII)-bound CfbA

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	2021-05-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.00
Spacegroup name	P 41
Unit cell lengths	68.220, 68.220, 82.650
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.350 - 2.810
R-factor	0.2087
Rwork	0.207
R-free	0.23640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	2.735
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.18.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.910
High resolution limit [Å]	2.810	10.000	2.810
Rmerge	0.041	0.013	0.950
Rmeas	0.046	0.015	1.074
Number of reflections	9294	217	909
<I/σ(I)>	23.62
Completeness [%]	99.9
Redundancy	4.5
CC(1/2)	1.000	1.000	0.567

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	293	0.3M Na-malonate, 0.1M Tris-HCl, 8% (w/v) Gamma-PGA