9BWQ

X-ray Counterpart to the Neutron Structure of Peroxide-Soaked Tyr34Phe MnSOD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-12-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 61 2 2
Unit cell lengths	78.221, 78.221, 239.501
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.110 - 1.400
R-factor	0.1849
Rwork	0.184
R-free	0.20520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.683
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.130	1.450
High resolution limit [Å]	1.400	1.400
Rpim	0.027	0.324
Number of reflections	85139	8221
<I/σ(I)>	7.3
Completeness [%]	98.8
Redundancy	13.5
CC(1/2)	0.999	0.788

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296	1.8 M potassium phosphate pH 7.8