6B80

Crystal structure of myotoxin II from Bothrops moojeni complexed to myristic 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 21 21 21
Unit cell lengths	50.545, 62.795, 86.848
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.861 - 1.949
R-factor	0.1726
Rwork	0.170
R-free	0.19830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kf3
RMSD bond length	0.010
RMSD bond angle	1.376
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.040
High resolution limit [Å]	1.949	3.900	1.949
Rmerge	0.172	0.102	0.678
Number of reflections	20141	2773	2404
<I/σ(I)>	5.3
Completeness [%]	96.7	99.7	94.4
Redundancy	5.3	5.4	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	30% PEG4000, 0.1 M Tris HCl, 0.25 M Lithium Sulfate