6Z4K

A4V mutant of human SOD1 bound with benzyl benzoisoselenazolone derivative 6 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 I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-14
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9762
Spacegroup name	P 1 21 1
Unit cell lengths	38.240, 68.320, 50.980
Unit cell angles	90.00, 106.17, 90.00

Refinement procedure

Resolution	34.330 - 1.450
Rwork	0.195
R-free	0.20920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1uxm
RMSD bond length	0.015
RMSD bond angle	1.747
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.330	1.470
High resolution limit [Å]	1.450	1.450
Rmerge	0.031	0.561
Rmeas	0.042	0.769
Rpim	0.029	0.524
Number of reflections	44385	2224
<I/σ(I)>	13.3	1.4
Completeness [%]	99.4	99.4
Redundancy	3.3	3
CC(1/2)	0.999	0.609

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