3E7R
X-ray Crystal Structure of Racemic Plectasin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-10-24 |
| Detector | MARMOSAIC 300 mm CCD |
| Spacegroup name | P -1 |
| Unit cell lengths | 23.581, 23.812, 24.492 |
| Unit cell angles | 109.65, 94.95, 97.69 |
Refinement procedure
| Resolution | 22.840 - 1.000 |
| R-factor | 0.203 |
| Rwork | 0.202 |
| R-free | 0.22400 |
| Structure solution method | AB INITIO PHASING |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.749 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | SHELXS |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.040 |
| High resolution limit [Å] | 1.000 | 1.000 |
| Rmerge | 0.068 | 0.212 |
| Number of reflections | 22253 | |
| <I/σ(I)> | 12 | 4.8 |
| Completeness [%] | 83.2 | 32 |
| Redundancy | 3.5 | 2.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7 | 292 | 0.1 M HEPES, 22.5% (w/v) Jeffamine ED-2001, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 292K |
