6SPI

A4V MUTANT OF HUMAN SOD1 WITH EBSELEN DERIVATIVE 4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-29
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	113.526, 194.671, 146.526
Unit cell angles	90.00, 93.44, 90.00

Refinement procedure

Resolution	58.540 - 2.800
R-factor	0.2146
Rwork	0.213
R-free	0.24110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1uxm
RMSD bond length	0.008
RMSD bond angle	1.353
Data reduction software	DIALS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.540	2.860
High resolution limit [Å]	2.800	2.800
Rmerge	0.202	0.724
Rmeas	0.245	0.890
Rpim	0.136	0.510
Number of reflections	77624	4567
<I/σ(I)>	3.7
Completeness [%]	99.7	99.7
Redundancy	3.1	3
CC(1/2)	0.965	0.538

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6	293	100mM Tris-HCl pH 7.8, 2.6 M ammonium sulphate