9AYZ

T-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)	0.9201
Spacegroup name	P 1 21 1
Unit cell lengths	62.625, 109.187, 82.096
Unit cell angles	90.00, 90.11, 90.00

Refinement procedure

Resolution	41.050 - 2.240
R-factor	0.2317
Rwork	0.230
R-free	0.25890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.495
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.070	2.300
High resolution limit [Å]	2.240	2.240
Rpim	0.140	1.152
Number of reflections	52302	3801
<I/σ(I)>	3.9	1.1
Completeness [%]	98.5	97.7
Redundancy	3.9	4
CC(1/2)	0.982	0.142

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	298	0.055 M Citric acid, 0.045 M Bis-Tris propane, pH 4.5, 22% PEG 3,350 under low oxygen conditions on an MBraun anaerobic glove box