6CE2

Crystal structure of Myotoxin I (MjTX-I) from Bothrops moojeni complexed to inhibitor 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	PIXEL
Collection date	2014-03-19
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.325
Spacegroup name	P 21 21 21
Unit cell lengths	48.748, 60.283, 102.275
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.569 - 2.150
R-factor	0.2221
Rwork	0.221
R-free	0.24880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3t0r
RMSD bond length	0.004
RMSD bond angle	0.891
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.250
High resolution limit [Å]	2.150	4.300	2.150
Rmerge	0.150	0.110	0.402
Rmeas	0.170	0.127	0.451
Rpim	0.079	0.062	0.202
Total number of observations	77742
Number of reflections	16854	2236	2051
<I/σ(I)>	5.7
Completeness [%]	98.3	97.2	97.6
Redundancy	4.6	4.2	4.8
CC(1/2)		0.984	0.898

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	32% (w/v) PEG 4000; 0.1 M Tris HCl; 0.15 M Magnesium chloride