7TT9

Crystal structure of Shewanella benthica Group 1 truncated hemoglobin C51S C71S Y34F variant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	Agilent SuperNova
Temperature [K]	110
Detector technology	CCD
Collection date	2021-09-16
Detector	AGILENT ATLAS CCD
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	27.380, 105.050, 151.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.450 - 2.000
R-factor	0.1766
Rwork	0.175
R-free	0.20260
Structure solution method	SAD
Starting model (for MR)	3aq7
RMSD bond length	0.004
RMSD bond angle	0.539
Data reduction software	CrysalisPro (1.171.41.93a)
Data scaling software	CrysalisPro (1.171.41.93a)
Phasing software	PHENIX (1.19.2_4158)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.280	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.043	0.113
Rmeas	0.051	0.146
Rpim	0.028	0.091
Number of reflections	30655	5684
<I/σ(I)>	20.2	5.8
Completeness [%]	100.0	99.84
Redundancy	3.04	2.29
CC(1/2)	0.998	0.981

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	0.1 M Bis-Tris, pH 6.5, 28% w/v PEG2000 MME