8KFI

Crystal structure of sperm whale myoglobin (F43A/H64I mutant) reconstituted with manganese porphycene

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.90000
Spacegroup name	P 21 21 21
Unit cell lengths	56.692, 79.160, 104.667
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.690 - 2.370
R-factor	0.201
Rwork	0.198
R-free	0.25600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	4.170
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.460
High resolution limit [Å]	2.370	2.370
Number of reflections	19766	19766
<I/σ(I)>	9.8
Completeness [%]	99.9
Redundancy	6.56
CC(1/2)	0.998	0.534

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	2.0 M ammonium sulfate, 100 mM Tris-HCl buffer at pH 8.2, 4% acetone and 10% trehalose