7UD7

Crystal structure of deoxygenated hemoglobin in complex with 5HMF-NO at 1.8 Angstrom

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-15
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.5406
Spacegroup name	P 1 21 1
Unit cell lengths	62.344, 82.031, 53.454
Unit cell angles	90.00, 99.49, 90.00

Refinement procedure

Resolution	26.361 - 1.800
R-factor	0.1531
Rwork	0.151
R-free	0.19090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ic0
Data reduction software	CrysalisPro (41.64.69a)
Data scaling software	d*TREK (9.2SSI)
Phasing software	PHASER
Refinement software	PHENIX (1.13.2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.920	29.920	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.039	0.026	0.082
Rmeas	0.039
Total number of observations	189338	19902	16711
Number of reflections	46300	4752	4367
<I/σ(I)>	25.9	60.9	10.8
Completeness [%]	94.1	94.9	89.4
Redundancy	4.06	4.12	3.81

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	3.2-3.6M Sulfate/phosphate precipitant, pH 6.5, ferrous citrate