5W4J
X-ray crystallographic structure of a beta-hairpin peptide mimic. (ORN)KLV(MEA)FAE(ORN)AIIGLMV.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 133 |
| Detector technology | CCD |
| Collection date | 2017-02-02 |
| Detector | RIGAKU SATURN 92 |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 2 21 2 |
| Unit cell lengths | 30.590, 46.939, 64.302 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 32.150 - 2.080 |
| R-factor | 0.2007 |
| Rwork | 0.196 |
| R-free | 0.24310 |
| Structure solution method | SAD |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.180 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 32.150 | 2.154 |
| High resolution limit [Å] | 2.080 | 2.080 |
| Rmerge | 0.007 | 0.020 |
| Number of reflections | 5952 | 581 |
| <I/σ(I)> | 71.11 | 28.06 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 17.4 | 12.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 296.15 | 0.05 M HEPES buffer (pH 7.5), 0.2 M KCl, 37% Pentaerythritol propoxylate (5/4 PO/OH) |
