12SS

Crystal Structure of Superoxide dismutase from Cryptosporidium parvum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2026-01-31
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	P 31
Unit cell lengths	92.805, 92.805, 125.765
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.400 - 2.010
R-factor	0.1562
Rwork	0.149
R-free	0.19650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	0.727
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((2.1rc1_6025: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.400	2.060
High resolution limit [Å]	2.010	2.010
Rmerge	0.126	1.437
Rmeas	0.132	1.507
Rpim	0.040	0.454
Total number of observations		65931
Number of reflections	161236	6024
<I/σ(I)>	14.8	1.8
Completeness [%]	100.0
Redundancy	10.7	10.9
CC(1/2)	0.999	0.552

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291	Berkeley D6: 25% (w/v) PEG 3350, 100 mM MES pH 5.5, 200 mM Ammonium acetate. ChtrB.20815.a.B1.PW39484 at 13.5 mg/mL. Metal assigned as Mn acquired from expression. P31 twinned, plate 20585 D6 drop1, Puck: PSL-2101, Cryo: 20% PEG 200 + 80% crystallant