6VBS

The C2 Crystal form of SodCI Superoxide Dismutase at 1.7 A resolution with 6 molecules in the asymmetric unit.

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	C 1 2 1
Unit cell lengths	152.838, 69.474, 95.288
Unit cell angles	90.00, 116.89, 90.00

Refinement procedure

Resolution	35.880 - 1.700
R-factor	0.1792
Rwork	0.178
R-free	0.21890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6d52
RMSD bond length	0.008
RMSD bond angle	1.031
Data reduction software	XDS (VERSION Mar 15, 2019 BUILT=20190606)
Data scaling software	STARANISO (Version 2.2.19)
Phasing software	PHENIX (1.17)
Refinement software	PHENIX (1.17)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	84.987	1.639
High resolution limit [Å]	1.528	1.528
Rmerge	0.062	0.598
Rmeas	0.067	0.671
Rpim	0.026	0.297
Number of reflections	187907	5352
<I/σ(I)>	14.4	1.7
Completeness [%]	79.5	21
Redundancy	6.6	4.9
CC(1/2)	0.998	0.768

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	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 Bis-Tris 0.05M, Ammonium Sulfate 0.05M, 30% Pentaerythritol ethoxylate (15/4 EO/OH)