4GSO
structure of Jararacussin-I
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 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.458 |
| Spacegroup name | I 4 |
| Unit cell lengths | 84.533, 84.533, 80.243 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 59.780 - 2.600 |
| R-factor | 0.21844 |
| Rwork | 0.216 |
| R-free | 0.26852 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.366 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0110) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 59.780 | 2.690 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.339 | |
| Number of reflections | 8066 | |
| Completeness [%] | 96.3 | 91 |
| Redundancy | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.7 | 291 | 0.1 M MES pH 6.7 and 30% PEG 550 MME, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
