4YV5

Crystal Structure of Myotoxin II from Bothrops moojeni complexed to Suramin

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	2014-04-02
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.425
Spacegroup name	P 21 21 21
Unit cell lengths	50.795, 63.646, 87.721
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.823 - 1.900
R-factor	0.1964
Rwork	0.195
R-free	0.22720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kf3
RMSD bond length	0.005
RMSD bond angle	1.135
Data scaling software	HKL-2000
Phasing software	PHASER (2.5.3)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmerge	0.127	0.053	0.700
Rmeas	0.144	0.060	0.789
Rpim	0.066	0.026	0.360
Total number of observations	108433
Number of reflections	23072
<I/σ(I)>	5.9
Completeness [%]	99.8	98.8	99.9
Redundancy	4.7	4.8	4.9
CC(1/2)		0.996	0.711

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	30% (w/v) PEG 4000, 0.1 M Tris HCl pH 8.5 and 0.2 M Lithium Sulfate