8KFJ

Crystal structure of sperm whale myoglobin (F46L/H64A 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	2020-10-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.90000
Spacegroup name	P 21 21 21
Unit cell lengths	56.673, 80.174, 106.595
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.420 - 1.900
R-factor	0.18024
Rwork	0.179
R-free	0.21242
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	3.945
Data reduction software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.940
High resolution limit [Å]	1.900	1.900
Number of reflections	39037	2472
<I/σ(I)>	13.8
Completeness [%]	99.9
Redundancy	6.63
CC(1/2)	0.999	0.607

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	1.8 M ammonium sulfate, 100 mM Tris-HCl buffer at pH 8.2, 4% acetone and 10% trehalose