8AT8

Structure of coproporphyrin III-LmCpfC

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-01-23
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 1 21 1
Unit cell lengths	37.632, 68.069, 63.036
Unit cell angles	90.00, 102.22, 90.00

Refinement procedure

Resolution	36.780 - 1.510
R-factor	0.1478
Rwork	0.146
R-free	0.18160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6rwv
RMSD bond length	0.011
RMSD bond angle	1.055
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.780	1.564
High resolution limit [Å]	1.510	1.510
Rmerge	0.029	0.296
Rmeas	0.041	0.419
Rpim	0.029	0.296
Number of reflections	48370	4852
<I/σ(I)>	13.42	2.36
Completeness [%]	99.2	99.79
Redundancy	2	2
CC(1/2)	0.999	0.854

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	18% PEG MME 2000, 0.2 M calcium acetat, 0.1 M BIS-TRIS pH 6.3