7E98

Oxy-deoxy intermediate of 400 kDa giant hemoglobin at 21% oxygen saturation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	95
Detector technology	PIXEL
Collection date	2016-11-03
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.100
Spacegroup name	H 3 2
Unit cell lengths	112.245, 112.245, 271.388
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.840 - 2.200
R-factor	0.1891
Rwork	0.188
R-free	0.21930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zfo
RMSD bond length	0.003
RMSD bond angle	0.674
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	2.330
High resolution limit [Å]	2.200	2.200
Number of reflections	33753	5320
<I/σ(I)>	10.4	1.5
Completeness [%]	99.7
Redundancy	10.3
CC(1/2)	0.997	0.666

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