4N58
Crystal Structure of Pectocin M2 at 1.86 Angstroms
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-08-04 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.976 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 117.450, 117.450, 128.450 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 58.790 - 1.860 |
| R-factor | 0.1693 |
| Rwork | 0.168 |
| R-free | 0.19714 |
| Structure solution method | SAD |
| RMSD bond length | 0.024 |
| RMSD bond angle | 2.546 |
| Data reduction software | XDS |
| Data scaling software | xia2 |
| Phasing software | PHENIX |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 64.220 | 1.910 |
| High resolution limit [Å] | 1.860 | 1.860 |
| Rmerge | 0.034 | 0.687 |
| Number of reflections | 86224 | |
| <I/σ(I)> | 47 | 5.5 |
| Completeness [%] | 100.0 | 99.8 |
| Redundancy | 20 | 20.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 1.8 M Ammonium Sulphate, 3% MPD, 0.1 M MES, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
