5VFM
Crystal structure of BnSP-7 from Bothrops pauloensis complexed with p-coumaric 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 | 2014-11-03 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.459, 1.500 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.790, 58.039, 58.010 |
| Unit cell angles | 90.00, 96.04, 90.00 |
Refinement procedure
| Resolution | 45.536 - 2.058 |
| R-factor | 0.1756 |
| Rwork | 0.171 |
| R-free | 0.21350 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1pa0 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.044 |
| 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] | 45.540 | 2.132 |
| High resolution limit [Å] | 2.058 | 2.058 |
| Rmerge | 0.155 | 0.550 |
| Number of reflections | 18099 | 1467 |
| <I/σ(I)> | 9.95 | |
| Completeness [%] | 95.9 | 79.95 |
| Redundancy | 6.1 | 4 |
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 150 mM lithium sulfate |
