8YD3

Crystal structure of human Cu-Zn Superoxide Dismutase 1 in complex with 1,2,10-Decanetriol

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	293
Detector technology	PIXEL
Collection date	2021-02-07
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.96546
Spacegroup name	C 2 2 21
Unit cell lengths	163.666, 202.311, 143.668
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	82.710 - 1.960
R-factor	0.1807
Rwork	0.179
R-free	0.21080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.942
Data reduction software	autoPROC (v1.1.7)
Data scaling software	autoPROC (v1.1.7)
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	82.711	82.711	1.999
High resolution limit [Å]	1.960	5.333	1.960
Rmerge	0.065	0.030	0.593
Rmeas	0.075	0.034	0.675
Rpim	0.036	0.016	0.317
Number of reflections	153700	8625	8369
<I/σ(I)>	15.2	38.9	2.5
Completeness [%]	91.2	98.1	99.5
Redundancy	4.2	4.2	4.4
CC(1/2)	0.997	0.999	0.783

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	1.3 M Sodium citrate