7FB6

C57D/C146D mutant of Human Cu, Zn Superoxide Dismutase (SOD1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100.15
Detector technology	CCD
Collection date	2021-04-02
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97949
Spacegroup name	P 1 21 1
Unit cell lengths	49.319, 48.554, 55.015
Unit cell angles	90.00, 93.17, 90.00

Refinement procedure

Resolution	36.380 - 1.800
R-factor	0.1856
Rwork	0.184
R-free	0.21300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pu0
RMSD bond length	0.008
RMSD bond angle	1.104
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.830
High resolution limit [Å]	1.800	1.800
Rmeas	0.113	0.297
Rpim	0.045	0.139
Number of reflections	23316	996
<I/σ(I)>	11.9671	3.79
Completeness [%]	96.7	84.2
Redundancy	4.8	3.3
CC(1/2)	0.976	0.925

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		287.15	0.2M MgCl2, 22% (w/v) PEG 3350