8Y17

Crystal structure of a mutant Staphylococcus equorum manganese superoxide dismutase T89C and N187C

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	C 1 2 1
Unit cell lengths	156.920, 135.820, 76.380
Unit cell angles	90.00, 102.74, 90.00

Refinement procedure

Resolution	47.810 - 2.800
R-factor	0.2361
Rwork	0.234
R-free	0.27610
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	1.092
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.810	47.810	2.870
High resolution limit [Å]	2.800	12.520	2.800
Rmerge	0.107	0.046	0.618
Rmeas	0.123	0.055	0.706
Total number of observations	152979
Number of reflections	37308	430	2826
<I/σ(I)>	10.19	24.96	2.33
Completeness [%]	96.9	94.1	99.7
Redundancy	4.1	4.007	4.338
CC(1/2)	0.993	0.992	0.820

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	DL-malic acid, PEG3350