6VBT

The P212121 Crystal structure of SodCI Superoxide Dismutase with 2 molecules in the asymmetric unit at 1.7 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-30
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.07812
Spacegroup name	P 21 21 21
Unit cell lengths	44.052, 57.428, 120.548
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.570 - 1.700
R-factor	0.1768
Rwork	0.175
R-free	0.21230
Structure solution method	SAD
RMSD bond length	0.005
RMSD bond angle	0.752
Data reduction software	XDS (VERSION Mar 15, 2019 BUILT=20190606)
Data scaling software	STARANISO (Version 2.2.19 (11-May-2019)
Phasing software	AutoSol (1.17.1)
Refinement software	PHENIX (1.17.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.274	1.631
High resolution limit [Å]	1.487	1.487
Rmerge	0.094	0.611
Rmeas	0.098	0.651
Rpim	0.028	0.218
Number of reflections	36880	1844
<I/σ(I)>	13.7	2.2
Completeness [%]	72.1	15.1
Redundancy	12.4	8.3
CC(1/2)	0.997	0.866

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		300	20 mg/ml SODC1 plus 1.2 mM trachaeal cytotoxin in 20 mM Tris pH 6.6 150 mM NaCl set up as hanging drop with mother liquor 0.1M KCN, 30% polyethylene glycol monomethyl ether 2000 (unbuffered)