8EGI

X-ray structure of carbonmonoxy hemoglobin in complex with VZHE039-NO

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-22
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.5406
Spacegroup name	P 21 21 21
Unit cell lengths	62.893, 82.562, 105.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.858 - 2.300
R-factor	0.187
Rwork	0.184
R-free	0.25120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ic0
Data reduction software	CrysalisPro (41.64.69a)
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.860	28.860	2.380
High resolution limit [Å]	2.300	8.910	2.300
Rmerge	0.105	0.034	0.459
Rmeas	0.113	0.036	0.490
Rpim	0.039	0.013	0.169
Total number of observations	202614	3464	19870
Number of reflections	25048	486	2405
<I/σ(I)>	15.7	49	5.1
Completeness [%]	99.9	97.2	99.8
Redundancy	8.1	7.1	8.3
CC(1/2)	0.998	0.999	0.943

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	30 mg/dL of CO-ligated Hb crystallized using 10-20% PEG 6000, 100 mM Hepes, pH 7.4