4UBY
Crystal structure of a polymorphic beta1 peptide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-B |
| Synchrotron site | APS |
| Beamline | 23-ID-B |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-10-20 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.7749 |
| Spacegroup name | P 1 |
| Unit cell lengths | 11.666, 17.145, 19.073 |
| Unit cell angles | 79.76, 86.51, 90.20 |
Refinement procedure
| Resolution | 13.822 - 1.000 |
| R-factor | 0.1218 |
| Rwork | 0.120 |
| R-free | 0.15770 |
| Structure solution method | AB INITIO PHASING |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.068 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | SHELX |
| Refinement software | PHENIX ((phenix.refine: 1.9_1692)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.040 |
| High resolution limit [Å] | 1.000 | 2.150 | 1.000 |
| Rmerge | 0.062 | 0.058 | 0.101 |
| Total number of observations | 18020 | ||
| Number of reflections | 6346 | ||
| <I/σ(I)> | 24.6 | ||
| Completeness [%] | 80.9 | 89.9 | 57.6 |
| Redundancy | 2.8 | 3.4 | 1.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 293 | 0.1 M sodium acetate, and 2 M ammonium sulfate |
