9TPZ

Crystal structure of herring (Clupea harengus) hemoglobin at 1.1 angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-10
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.827
Spacegroup name	P 32 1 2
Unit cell lengths	54.281, 54.281, 188.061
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	26.080 - 1.100
R-factor	0.1321
Rwork	0.132
R-free	0.14710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.846
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (2.0_5936)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.020	1.140
High resolution limit [Å]	1.100	1.100
Rmerge	0.055	2.482
Rmeas	0.056	2.546
Rpim	0.013	0.566
Number of reflections	129216	12577
<I/σ(I)>	21.9	1.4
Completeness [%]	100.0	100
Redundancy	19.8	20.1
CC(1/2)	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M sodium malonate dibasic monohydrate; 0.1 M Bis-Tris propane pH8.5; 20% PEG 3350