3I3H
Crystal structure of Bothropstoxin-I crystallized at 291K
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | LNLS BEAMLINE D03B-MX1 |
| Synchrotron site | LNLS |
| Beamline | D03B-MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-04-03 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.427 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 55.868, 55.868, 127.763 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 40.000 - 2.170 |
| R-factor | 0.248 |
| Rwork | 0.248 |
| R-free | 0.26500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 2.250 |
| High resolution limit [Å] | 2.170 | 2.170 |
| Rmerge | 0.066 | 0.656 |
| Number of reflections | 12383 | |
| <I/σ(I)> | 16.73 | 2.15 |
| Completeness [%] | 96.9 | 96.3 |
| Redundancy | 3.8 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 291 | 30% PEG 4000, 0.1M Tris HCl, 0.18M Li Sulfate, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
