5VFJ
Crystal structure of BnSP-7 from bothrops pauloensis complexed with caffeic acid
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 | PIXEL |
| Collection date | 2014-07-30 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.459, 1.500 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.574, 59.060, 58.460 |
| Unit cell angles | 90.00, 95.78, 90.00 |
Refinement procedure
| Resolution | 26.330 - 2.084 |
| R-factor | 0.208 |
| Rwork | 0.206 |
| R-free | 0.24020 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1pa0 |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.923 |
| Data reduction software | HKL-2000 (v714) |
| Data scaling software | HKL-2000 (v714) |
| Phasing software | PHASER (2.1) |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 26.330 | 2.158 |
| High resolution limit [Å] | 2.084 | 2.084 |
| Rmerge | 0.143 | 0.458 |
| Number of reflections | 18143 | 1633 |
| <I/σ(I)> | 4.37 | |
| Completeness [%] | 97.6 | 88.8 |
| Redundancy | 2.9 | 2.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 291 | 30% polyethylene glycol 4000, 100 mM TrisHCl pH 8.5 and 200 mM lithium sulfate |
