8KFH

Crystal structure of sperm whale myoglobin 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	56.953, 80.699, 106.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.530 - 2.270
R-factor	0.205
Rwork	0.203
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	4.161
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.340
High resolution limit [Å]	2.270	2.270
Number of reflections	23450	23450
<I/σ(I)>	9
Completeness [%]	99.9
Redundancy	6.56
CC(1/2)	0.997	0.510

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