6Z3V

A4V mutant of human SOD1 bound with N-aryl benzoisoselenazolone derivative 13 in P21 space group

This is a non-PDB format compatible entry.

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	2020-01-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9686
Spacegroup name	P 1 21 1
Unit cell lengths	39.070, 68.090, 50.860
Unit cell angles	90.00, 106.87, 90.00

Refinement procedure

Resolution	39.600 - 1.250
Rwork	0.178
R-free	0.19120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1uxm
RMSD bond length	0.015
RMSD bond angle	1.901
Data reduction software	DIALS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.600	1.270
High resolution limit [Å]	1.250	1.250
Rmerge	0.078	0.562
Rmeas	0.106	0.756
Rpim	0.072	0.501
Number of reflections	69892	3562
<I/σ(I)>	8	2.2
Completeness [%]	92.3	99.3
Redundancy	3.2	3.2
CC(1/2)	0.999	0.524

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