6B84

Crystal structure of Myotoxin II from Bothrops moojeni

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 32 2 1
Unit cell lengths	63.848, 63.848, 126.366
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.430 - 1.997
R-factor	0.1907
Rwork	0.189
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kf3
RMSD bond length	0.009
RMSD bond angle	1.266
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	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.123	0.072	0.781
Rmeas	0.132	0.077	0.839
Rpim	0.047	0.028	0.296
Number of reflections	25137	2697	2450
<I/σ(I)>	6.9
Completeness [%]	99.7	99.6	99.2
Redundancy	7.5	7.6	7.2
CC(1/2)		0.995	0.860

Crystallization Conditions

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