8VSH

Crystal structure of Shewanella benthica Group 1 truncated hemoglobin C51S C71S variant with trans heme D

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU PhotonJet-R
Temperature [K]	110
Detector technology	PIXEL
Collection date	2023-10-17
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54184
Spacegroup name	P 21 21 21
Unit cell lengths	27.364, 104.604, 150.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.030 - 2.000
R-factor	0.193
Rwork	0.191
R-free	0.22600
Structure solution method	SAD
RMSD bond length	0.003
RMSD bond angle	0.609
Data reduction software	CrysalisPro (42.95a)
Data scaling software	CrysalisPro (42.95a)
Phasing software	PHASER (1.21rc1_5072)
Refinement software	PHENIX (1.21rc1_5072)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.030	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.034	0.178
Number of reflections	30478	3055
<I/σ(I)>	32.38	5.5
Completeness [%]	99.9	100
Redundancy	10.4	7.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	0.1 M Bis-Tris pH 5.5, 25% PEG MME 2000, 10 mM KCN, 18 days in the dark, 43 days exposed to laboratory ambient light