8DND

Crystal structure of Bothrops pirajai Piratoxin-I (PrTX-I) and 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	2018-05-15
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.425
Spacegroup name	P 21 21 2
Unit cell lengths	69.748, 72.660, 44.280
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.317 - 2.018
R-factor	0.193
Rwork	0.192
R-free	0.21710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q2j
Data reduction software	XDS
Data scaling software	Aimless (0.6.2)
Phasing software	PHASER (2.8.0)
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.320	50.320	2.130
High resolution limit [Å]	2.018	6.380	2.020
Rmerge	0.109	0.047	0.664
Rmeas	0.119	0.052	0.724
Rpim	0.047	0.021	0.286
Total number of observations		3313	13759
Number of reflections	15085	557	2188
<I/σ(I)>	12.6	30	2.6
Completeness [%]	97.9	99.7	100
Redundancy	6.3	5.9	6.3
CC(1/2)	0.998	0.999	0.826

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	30% w/v PEG 4000, 0.1 M Tris HCl pH 8.5 and 0.2 M lithium sulfate