3C1P
Crystal Structure of an alternating D-Alanyl, L-Homoalanyl PNA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-03-05 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.7999 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 26.308, 30.733, 33.550 |
| Unit cell angles | 90.00, 99.53, 90.00 |
Refinement procedure
| Resolution | 40.000 - 1.000 |
| R-factor | 0.1529 |
| Rwork | 0.150 |
| R-free | 0.20190 |
| Structure solution method | AB INITIO PHASING |
| Data reduction software | XDS |
| Data scaling software | SADABS |
| Phasing software | SHELXD |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 1.090 |
| High resolution limit [Å] | 1.000 | 1.000 |
| Rmerge | 0.064 | 0.436 |
| Number of reflections | 28613 | |
| <I/σ(I)> | 18.13 | 4.67 |
| Completeness [%] | 99.4 | 98.4 |
| Redundancy | 12.99 | 11.32 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 283 | 1,6-hexanediol, MgCl2, Tris-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 283K |
Crystallization Reagents
| ID | crystal ID | solution ID | reagent name | concentration | details |
| 1 | 1 | 1 | 1,6-hexanediol | ||
| 2 | 1 | 1 | MgCl2 | ||
| 3 | 1 | 1 | Tris-HCl | ||
| 4 | 1 | 1 | H2O | ||
| 5 | 1 | 2 | 1,6-hexanediol | ||
| 6 | 1 | 2 | MgCl2 | ||
| 7 | 1 | 2 | Tris-HCl | ||
| 8 | 1 | 2 | H2O |
