8WF5

Horse heart myoglobin reconstituted with an iron complex of porphyrin bearing two CF3 groups (rMb(FePor(CF3)2))

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	35.260, 28.740, 63.650
Unit cell angles	90.00, 105.47, 90.00

Refinement procedure

Resolution	33.792 - 1.720
Rwork	0.157
R-free	0.21550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.973
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0415)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.792	1.750
High resolution limit [Å]	1.720	1.720
Rmerge	0.155	0.738
Number of reflections	12813	698
<I/σ(I)>	10.4	3.2
Completeness [%]	96.4
Redundancy	6.5
CC(1/2)	0.991	0.681

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	2.8 M ammonium sulfate, 100 mM Tis-HCl buffer (pH 7.0)