6MQD

Myotoxin II from Bothrops moojeni complexed with Rosmarinic 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	PIXEL
Collection date	2015-03-26
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.459
Spacegroup name	P 21 21 21
Unit cell lengths	46.076, 65.839, 90.420
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.554 - 1.600
R-factor	0.1589
Rwork	0.157
R-free	0.19100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6b80
RMSD bond length	0.013
RMSD bond angle	1.574
Data scaling software	HKL-2000 (1.8.4)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.12)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.670
High resolution limit [Å]	1.600	3.200	1.600
Rmerge	0.105	0.068	0.723
Rmeas	0.111	0.071	0.818
Rpim	0.033	0.020	0.374
Total number of observations	359908
Number of reflections	37066	4895	4479
<I/σ(I)>	8.8
Completeness [%]	99.7	99.7	98.3
Redundancy	9.7	12.3	4.7
CC(1/2)		0.998	0.735

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	PEG 4000, Tris HCl, Lithium Sulfate