7T8F

G93A mutant of human SOD1 bound with Ebselen in P21 space group

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-01-22
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.980000
Spacegroup name	P 1 21 1
Unit cell lengths	38.672, 67.989, 50.422
Unit cell angles	90.00, 105.61, 90.00

Refinement procedure

Resolution	48.609 - 1.400
Rwork	0.203
R-free	0.22490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wko
RMSD bond length	0.018
RMSD bond angle	1.690
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	67.990	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.109	0.496
Rmeas	0.151	0.619
Rpim	0.104	0.468
Number of reflections	49165	2267
<I/σ(I)>	5.4	1.6
Completeness [%]	99.4	93.5
Redundancy	3	2
CC(1/2)	0.976	0.576

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.7	292	100mM NaOAc pH 4.7, 150mM NaCl, 2.7M ammonium sulphate