3JR8
Crystal Structure of BthTX-II (Asp49-PLA2 from Bothrops jararacussu snake venom) with calcium ions
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 | CCD |
| Collection date | 2009-05-28 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.425 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 59.236, 100.879, 47.166 |
| Unit cell angles | 90.00, 126.00, 90.00 |
Refinement procedure
| Resolution | 50.440 - 2.100 |
| R-factor | 0.21877 |
| Rwork | 0.217 |
| R-free | 0.24874 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2oqd |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.673 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 2.200 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.104 | 0.510 |
| Number of reflections | 13058 | |
| <I/σ(I)> | 10.79 | 2.55 |
| Completeness [%] | 97.4 | 99.4 |
| Redundancy | 3.7 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 291 | 2-propanol, PEG 4000, sodium citrate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
