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 |