3I3I
Crystal Structure of Bothropstoxin-I crystallized at 283 K
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 | 2007-08-03 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.45860 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 57.755, 80.044, 67.627 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.830 - 1.820 |
| R-factor | 0.158 |
| Rwork | 0.158 |
| R-free | 0.21200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3hzd |
| RMSD bond length | 0.032 |
| RMSD bond angle | 2.500 |
| 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] | 50.000 | 1.900 |
| High resolution limit [Å] | 1.820 | 1.820 |
| Rmerge | 0.064 | 0.309 |
| Number of reflections | 14091 | |
| <I/σ(I)> | 15.77 | 3.2 |
| Completeness [%] | 97.3 | 92.5 |
| Redundancy | 3.1 | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 283 | 20% Isopropanol, 18% PEG 4000, 0.1M Na Citrate, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 283.0K |
