9KGA

Crystal structure of SpTx1 toxin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-14
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.97918
Spacegroup name	P 31 2 1
Unit cell lengths	60.485, 60.485, 169.854
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 1.900
R-factor	0.2037
Rwork	0.203
R-free	0.21380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.813
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.114	0.745
Number of reflections	29319	1392
<I/σ(I)>	22.5
Completeness [%]	100.0
Redundancy	9.2
CC(1/2)	1.000	0.861

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.05 M Ammonium sulfate, 0.1 M Succinic acid pH 5.5, 30% (v/v) Pentaerythritol ethoxylate (15/4 EO/OH).