7E97

Oxy-deoxy intermediate of 400 kDa giant hemoglobin at 58% oxygen saturation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	95
Detector technology	PIXEL
Collection date	2016-06-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9800
Spacegroup name	H 3 2
Unit cell lengths	111.042, 111.042, 272.415
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.400 - 2.700
R-factor	0.2078
Rwork	0.205
R-free	0.25150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zfo
RMSD bond length	0.003
RMSD bond angle	0.629
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.870
High resolution limit [Å]	2.700	2.700
Number of reflections	18081	2846
<I/σ(I)>	9	1.5
Completeness [%]	99.8	99.2
Redundancy	9.7	9.4
CC(1/2)	0.998	0.583

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	11-12 % (w/v) polyethylene glycol (PEG) 10,000, 10 mM CaCl2, 200 mM Tris-HCl pH 8.0