8TLS

Crystal structure of Shewanella benthica Group 1 truncated hemoglobin C51S C71S Y108A variant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	Agilent SuperNova
Temperature [K]	110
Detector technology	CCD
Collection date	2022-11-29
Detector	AGILENT ATLAS CCD
Wavelength(s)	1.54
Spacegroup name	P 4 21 2
Unit cell lengths	66.718, 66.718, 125.018
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.900 - 1.700
R-factor	0.1907
Rwork	0.189
R-free	0.21390
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	1.074
Data reduction software	CrysalisPro (1.171.42.49)
Data scaling software	CrysalisPro (1.171.42.49)
Phasing software	PHENIX (dev-4788-000)
Refinement software	PHENIX ((dev_4788: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.280	1.760
High resolution limit [Å]	1.700	1.700
Rmerge	0.042	0.213
Number of reflections	59860	5978
<I/σ(I)>	24.07	4.08
Completeness [%]	99.8	99.7
Redundancy	5.6	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.1	293	27% PEG MME 2000, 100 mM Bis-Tris pH 5.1, 10 mM KCN, Excluded from light