6SPJ

A4V MUTANT OF HUMAN SOD1 WITH EBSELEN DERIVATIVE 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-01
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9159
Spacegroup name	C 1 2 1
Unit cell lengths	112.506, 194.658, 75.169
Unit cell angles	90.00, 96.97, 90.00

Refinement procedure

Resolution	97.330 - 1.970
R-factor	0.1847
Rwork	0.182
R-free	0.22520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1uxm
RMSD bond length	0.024
RMSD bond angle	1.566
Data reduction software	DIALS
Data scaling software	Aimless (0.7.1)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	97.330	2.000
High resolution limit [Å]	1.970	1.970
Rmerge	0.081	0.423
Rmeas	0.098	0.564
Rpim	0.054	0.370
Number of reflections	111785	5292
<I/σ(I)>	6.7	1.6
Completeness [%]	99.2	95.5
Redundancy	2.9	2
CC(1/2)	0.993	0.776

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6	293	2.6 M Ammonium sulphate, 100 mM Tris-HCl pH 7.6, 150 mM NaCl