8UGZ

Crystal structure of Shewanella benthica Group 1 truncated hemoglobin 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	2022-08-31
Detector	AGILENT ATLAS CCD
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	27.486, 105.058, 151.118
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.290 - 1.800
R-factor	0.1778
Rwork	0.176
R-free	0.21030
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	0.950
Data reduction software	CrysalisPro (1.171.42.49)
Data scaling software	CrysalisPro (1.171.42.49)
Phasing software	PHASER ((1.20.1_4487: ???))
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.330	1.870
High resolution limit [Å]	1.800	1.800
Rmerge	0.025	0.110
Number of reflections	41957	4202
<I/σ(I)>	36.82	8.08
Completeness [%]	99.9	99.9
Redundancy	5.1	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	23% PEG MME 2000, 100mM Bis-Tris pH 5.5, 10mM KCN, Excluded from light