3IQ3
Crystal Structure of Bothropstoxin-I complexed with polietilene glicol 4000 - crystallized at 283 K
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 | 2007-10-10 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.425 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 38.500, 70.800, 43.800 |
| Unit cell angles | 90.00, 102.20, 90.00 |
Refinement procedure
| Resolution | 18.320 - 1.550 |
| R-factor | 0.20291 |
| Rwork | 0.200 |
| R-free | 0.24647 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | (3HZD) |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.632 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.620 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Rmerge | 0.067 | 0.439 |
| Number of reflections | 32689 | |
| <I/σ(I)> | 12.73 | 1.82 |
| Completeness [%] | 98.2 | 99.4 |
| Redundancy | 3.3 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 283 | 29% PEG 4000, 0.1M Tris HCl, 0.2M Lithium Sulfate, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 283.0K |
