7LYE

Myotoxin I from Bothrops moojeni co-crystallized with synthetic inhibitor Varespladib (LY315920)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-12
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.425
Spacegroup name	C 1 2 1
Unit cell lengths	60.749, 128.595, 67.790
Unit cell angles	90.00, 106.60, 90.00

Refinement procedure

Resolution	32.483 - 1.758
R-factor	0.1948
Rwork	0.194
R-free	0.22560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ce2
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.8.1)
Refinement software	PHENIX (1.13-2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.483	1.820
High resolution limit [Å]	1.758	1.758
Rmerge	0.058	0.147
Rmeas	0.064	0.159
Rpim	0.025	0.604
Number of reflections	328716	49048
<I/σ(I)>	19.98	1.24
Completeness [%]	99.1	97.7
Redundancy	6.7	6.8
CC(1/2)	0.999	0.584

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	32% w/v PEG4000, 0.1 M Tris HCl, 0.1 M lithium sulfate