4AQN
Crystal structure of pesticin from Y. pestis
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 36.550, 86.780, 122.270 |
| Unit cell angles | 90.00, 96.14, 90.00 |
Refinement procedure
| Resolution | 29.819 - 1.980 |
| R-factor | 0.192 |
| Rwork | 0.190 |
| R-free | 0.23690 |
| Structure solution method | SAD |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.133 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | SHARP |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.000 | 2.050 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.100 | 0.650 |
| Number of reflections | 52797 | |
| <I/σ(I)> | 12.3 | 2 |
| Completeness [%] | 99.2 | 98.1 |
| Redundancy | 4.7 | 4.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 18% PEG 8000, 0.2 M MGCL2, 0.1 M HEPES PH 7.5 |
