7UF7

Crystal structure of liganded Hb with the 5-HMF analog, MMA503

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-15
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.5406
Spacegroup name	P 21 21 21
Unit cell lengths	62.614, 83.120, 105.122
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.222 - 2.000
R-factor	0.1606
Rwork	0.157
R-free	0.22300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ic0
RMSD bond length	0.007
RMSD bond angle	0.858
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]	28.222	28.220	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.045	0.024	0.226
Rmeas	0.049	0.026	0.248
Rpim	0.019	0.010	0.101
Total number of observations		2588	16066
Number of reflections	37792	463	2722
<I/σ(I)>	30.2	84	8.9
Completeness [%]	99.9	95	100
Redundancy	6.3	5.6	5.9
CC(1/2)	0.999	0.999	0.975

Crystallization Conditions

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