4WTB

BthTX-I, a svPLA2s-like toxin, complexed with zinc ions

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE D03B-MX1
Synchrotron site	LNLS
Beamline	D03B-MX1
Temperature [K]	80
Detector technology	CCD
Collection date	2011-09-15
Detector	MAR CCD 165 mm
Wavelength(s)	1.608
Spacegroup name	P 31 2 1
Unit cell lengths	56.580, 56.580, 129.530
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.830 - 2.160
R-factor	0.1927
Rwork	0.191
R-free	0.23390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hzd
RMSD bond length	0.004
RMSD bond angle	0.883
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.840	2.280
High resolution limit [Å]	2.160	2.160
Number of reflections	13020
<I/σ(I)>	13.17	2.02
Completeness [%]	96.5	99.6
Redundancy	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	Reservoir solution: 0.1 M TRIS HCl pH 8.5, 30% PEG4k and 0.1M LiSO4 Drop set up: 0.8 uL of protein (10.1 mg/mL), 0.09 uL of ZnCl2 (1 M), 0.32 uL of MnSO4 (12.5 mM) and 0.48 uL of reservoir solution
2	VAPOR DIFFUSION, HANGING DROP	8.5	293	Reservoir solution: 0.1 M TRIS HCl pH 8.5, 30% PEG4k and 0.1M LiSO4 Drop set up: 0.8 uL of protein (10.1 mg/mL), 0.09 uL of ZnCl2 (1 M), 0.32 uL of MnSO4 (12.5 mM) and 0.48 uL of reservoir solution