6PWH

Cystal structure of Myotoxin II from Bothrops moojeni co-crystallized with 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	2017-09-01
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.425
Spacegroup name	P 1 21 1
Unit cell lengths	54.864, 37.189, 68.681
Unit cell angles	90.00, 114.39, 90.00

Refinement procedure

Resolution	33.438 - 1.749
R-factor	0.2132
Rwork	0.212
R-free	0.23230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kf3
Data reduction software	HKL-2000 (1.8.4)
Data scaling software	SCALEPACK
Phasing software	PHASER (2.7.16)
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	1.810
High resolution limit [Å]	1.749	3.770	1.750
Rmerge	0.071	0.062	0.422
Rmeas	0.082	0.071	0.487
Rpim	0.039	0.034	0.238
Number of reflections	25514	2633	2440
<I/σ(I)>	9.9
Completeness [%]	98.6	97.7	94.9
Redundancy	4.4	4.1	3.8
CC(1/2)		0.994	0.932

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	30% v/w PEG4000, 0.1M Tris HCl, 0.2M Lithium Sulfate