3DSL

The Three-dimensional Structure of Bothropasin, the Main Hemorrhagic Factor from Bothrops jararaca venom.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE D03B-MX1
Synchrotron site	LNLS
Beamline	D03B-MX1
Temperature [K]	100
Detector technology	CCD
Detector	MAR CCD 165 mm
Wavelength(s)	1.427000
Spacegroup name	P 21 21 21
Unit cell lengths	73.757, 100.271, 133.237
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.444 - 2.700
R-factor	0.217
Rwork	0.210
R-free	0.29390
Structure solution method	SAD + MR
RMSD bond length	0.007
RMSD bond angle	1.163
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.930	2.850
High resolution limit [Å]	2.700	2.700
Rmerge	0.086	0.661
Number of reflections	27681
<I/σ(I)>		4.2
Completeness [%]	99.9	100
Redundancy		13

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	40 mM ammonium acetate, 100 mM sodium acetate buffer, 29% PEG 4000 , pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K