9AV9

R2-state HbG-Makassar hemoglobin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-06-14
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97932
Spacegroup name	P 21 21 21
Unit cell lengths	58.566, 58.962, 171.586
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.690 - 1.940
R-factor	0.1968
Rwork	0.195
R-free	0.22220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.790
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1-4487-000)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.590	1.990
High resolution limit [Å]	1.940	1.940
Rpim	0.053	0.770
Number of reflections	45038	3278
<I/σ(I)>	9	1.2
Completeness [%]	100.0	100
Redundancy	7.4	7.6
CC(1/2)	0.998	0.912

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	298	0.1 M TRIS pH 8.0; 26-36% (v/v) PEG 6,000