3I03
Crystal structure of bothropstoxin-I chemically modified by p-bromophenacyl bromide (BPB) - monomeric form at a high resolution
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 | 2007-04-18 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.425 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 56.846, 78.294, 66.615 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.980 - 1.480 |
| R-factor | 0.20732 |
| Rwork | 0.206 |
| R-free | 0.22294 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3hzw |
| RMSD bond length | 0.013 |
| RMSD bond angle | 2.177 |
| 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] | 50.000 | 1.530 |
| High resolution limit [Å] | 1.480 | 1.480 |
| Number of reflections | 22198 | |
| Completeness [%] | 99.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.8 | 283 | 20% w/v PEG 4000, 20% v/v Isopropanol, 0.1 M Sodium citrate pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 283K |
