6SV3

Structure of coproheme-LmCpfC

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	37.470, 68.140, 62.910
Unit cell angles	90.00, 103.06, 90.00

Refinement procedure

Resolution	36.501 - 1.640
R-factor	0.172783391952
Rwork	0.171
R-free	0.20140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2hk6
RMSD bond length	0.009
RMSD bond angle	0.912
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (dev_2719)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.510	1.699
High resolution limit [Å]	1.640	1.640
Rmerge	0.050	0.607
Rmeas	0.071	0.858
Rpim	0.050	0.607
Number of reflections	37446	3635
<I/σ(I)>	12.36	1.15
Completeness [%]	99.0	96.68
Redundancy	1.9	1.8
CC(1/2)	0.997	0.561

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1 M BIS-TRIS pH 5.5, 25% PEG3350, 0.2 M MgCl2