6B81

Crystal structure of Myotoxin II from Bothrops moojeni complexed to Caprylic acid

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	CCD
Collection date	2014-11-25
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.425
Spacegroup name	P 1 21 1
Unit cell lengths	51.061, 61.683, 54.027
Unit cell angles	90.00, 118.93, 90.00

Refinement procedure

Resolution	26.671 - 1.760
R-factor	0.1744
Rwork	0.173
R-free	0.20160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kf3
RMSD bond length	0.005
RMSD bond angle	0.955
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.820
High resolution limit [Å]	1.760	3.790	1.760
Rmerge	0.107	0.058	0.557
Rmeas	0.130	0.070	0.680
Rpim	0.073	0.038	0.383
Number of reflections	28293	2877	2942
<I/σ(I)>	7.5
Completeness [%]	96.2	95.2	99.9
Redundancy	3	3.1	3
CC(1/2)		0.993	0.685

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	32% PEG4000, 0.1 M Tris HCl, 0.25 M Lithium Sulfate