8JD8

Crystal structure of Citrus limon Cu-Zn superoxide dismutase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-05
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	61.111, 74.554, 61.686
Unit cell angles	90.00, 106.86, 90.00

Refinement procedure

Resolution	49.360 - 1.860
R-factor	0.17752
Rwork	0.173
R-free	0.26598
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q2l
RMSD bond length	0.004
RMSD bond angle	1.252
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.360	1.900
High resolution limit [Å]	1.860	1.860
Rmerge	0.068	0.436
Rmeas	0.081	0.520
Rpim	0.044	0.280
Total number of observations		9125
Number of reflections	44510	2740
<I/σ(I)>	9.3	2
Completeness [%]	99.8
Redundancy	3.4	3.3
CC(1/2)	0.998	0.862

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	Magnesium chloride, Calcium chloride, Imidazole, MES, PEG500 MME, PEG20000