8I58

Uroporphyrin I (UPI)-bound CfbA

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	2020-11-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 41
Unit cell lengths	68.810, 68.810, 83.420
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.670 - 3.090
R-factor	0.1589
Rwork	0.157
R-free	0.20430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	2.308
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	3.190
High resolution limit [Å]	3.090	10.000	3.090
Rmerge	0.182	0.084	0.850
Rmeas	0.189	0.088	0.884
Number of reflections	7206	221	659
<I/σ(I)>	16.81
Completeness [%]	100.0
Redundancy	13.1
CC(1/2)	0.997	0.997	0.935

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