6B83

Crystal structure of Myotoxin II from Bothrops moojeni complexed to Caproic 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	51.238, 62.991, 88.106
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.832 - 1.700
R-factor	0.1895
Rwork	0.189
R-free	0.20510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kf3
RMSD bond length	0.003
RMSD bond angle	0.946
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]	40.000	40.000	1.780
High resolution limit [Å]	1.700	3.400	1.700
Rmerge	0.051	0.040	0.396
Rmeas	0.057	0.045	0.446
Rpim	0.025	0.019	0.201
Number of reflections	31375	3848	3872
<I/σ(I)>	17.5
Completeness [%]	97.5	90.6	98.2
Redundancy	4.8	5	4.6
CC(1/2)		0.998	0.912

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	24% PEG4000, 0.1 M Tris HCl, 0.2 M Lithium Sulfate