9RT6

Structure of synthetic C-terminal biotinylated schistosomin with the point mutation D88E from Biomphalaria glabrata in P21 space group

Replaces:  9FDM

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	21.764, 38.411, 87.743
Unit cell angles	90.00, 91.23, 90.00

Refinement procedure

Resolution	19.660 - 1.897
R-factor	0.2099
Rwork	0.207
R-free	0.24990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.960
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	5.422	2.000
High resolution limit [Å]	1.897	4.307	1.897
Rmerge	0.260	0.107	1.336
Rmeas	0.279	0.114	0.108
Rpim	0.101	0.040	0.566
Total number of observations	77793
Number of reflections	10239	512	512
<I/σ(I)>	5.55	12.63	12.54
Completeness [%]	91.2	100	30.3
Completeness (spherical) [%]	87.8
Completeness (ellipsoidal) [%]	91.2
Redundancy	7.6	7.84	7.18
CC(1/2)	0.985	0.993	0.483
Anomalous completeness (spherical)	87.4
Anomalous completeness	90.9
Anomalous redundancy	4.0
CC(ano)	-0.220
|DANO|/σ(DANO)	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