8UZU

Crystal structure of Shewanella benthica Group 1 truncated hemoglobin L80A C51S C71S variant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	Agilent SuperNova
Temperature [K]	110
Detector technology	CCD
Collection date	2022-11-23
Detector	AGILENT ATLAS CCD
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	27.157, 105.221, 151.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.990 - 1.900
R-factor	0.1967
Rwork	0.195
R-free	0.22380
Structure solution method	SAD
RMSD bond length	0.004
RMSD bond angle	0.631
Data reduction software	CrysalisPro (1.171.42.49)
Data scaling software	CrysalisPro (1.171.42.49)
Phasing software	PHASER ((1.21rc1_5072))
Refinement software	PHENIX ((1.21rc1_5072))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	22.990	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.041	0.160
Number of reflections	35447	3551
<I/σ(I)>	24.41	5.53
Completeness [%]	99.9	100
Redundancy	5.6	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.1	293	23% PEG MME 2000, 100 mM Bis-Tris pH 5.1, 10 mM KCN