3HZD

Crystal structure of bothropstoxin-I (BthTX-I), a PLA2 homologue from Bothrops jararacussu 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
Collection date	2007-06-14
Detector	MAR CCD 165 mm
Wavelength(s)	1.425
Spacegroup name	P 31 2 1
Unit cell lengths	55.671, 55.671, 127.836
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	26.640 - 1.910
R-factor	0.21725
Rwork	0.215
R-free	0.25209
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Model not deposited in the PDB but described in paper by M.T. da Silva-Giotto et al. Proteins (1998) 30 pp. 442 454.
RMSD bond length	0.020
RMSD bond angle	1.889
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall
Low resolution limit [Å]	26.640
High resolution limit [Å]	1.910
Number of reflections	16208
Completeness [%]	92.0

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	26% PEG 4000, 0.1M Tris-HCl pH 8.5, 0.2M Lithium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 298K