9FDM

Structure of the toxin Schistosomine 79 from Schistosoma

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-13
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.91956
Spacegroup name	P 1 21 1
Unit cell lengths	20.488, 38.711, 87.072
Unit cell angles	90.00, 94.16, 90.00

Refinement procedure

Resolution	43.420 - 2.099
R-factor	0.2435
Rwork	0.243
R-free	0.25820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.910
Data reduction software	autoPROC
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.661	19.661	1.998
High resolution limit [Å]	1.897	5.423	1.897
Rmerge	0.260	0.100	1.336
Rmeas	0.279	0.108	1.455
Rpim	0.101	0.039	0.566
Total number of observations	77793	3675	3325
Number of reflections	10239	512	512
<I/σ(I)>	5.55	12.54	1.37
Completeness [%]	91.2	100	40.7
Completeness (spherical) [%]	87.8	100.0	30.3
Completeness (ellipsoidal) [%]	91.2	100.0	40.7
Redundancy	7.6	7.18	6.49
CC(1/2)	0.985	0.993	0.483
Anomalous completeness (spherical)	87.4	100.0	29.8
Anomalous completeness	90.9	100.0	40.5
Anomalous redundancy	4.0	4.0	3.3
CC(ano)	-0.220	-0.324	-0.084
|DANO|/σ(DANO)	0.7	0.6	0.7

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
1.800 Å	0.981, 0.981, 0.981
1.977 Å	0.000, 0.000, 0.000
1.937 Å	-0.192, -0.192, -0.192
Criteria used in determination of diffraction limits	local <I/sigmaI> ≥ 1.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		292	AS, Tris-HCl, NaB