8W3Z
Crystal structure of a computationally designed metalloprotein containing the metal-chelating, fluorogenic, non-canonical amino acid 3-(8-hydroxyquinolin-3-yl)-L-alanine: magnesium-bound form
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 | PIXEL |
| Collection date | 2021-06-25 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.033167 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 62.752, 62.752, 122.207 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 40.740 - 1.490 |
| R-factor | 0.1389 |
| Rwork | 0.137 |
| R-free | 0.18790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1lbl |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.176 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.740 | 1.430 |
| High resolution limit [Å] | 1.410 | 1.410 |
| Rmerge | 0.076 | 1.776 |
| Rmeas | 0.084 | 2.390 |
| Rpim | 0.033 | 1.582 |
| Total number of observations | 233823 | 1258 |
| Number of reflections | 46970 | 955 |
| <I/σ(I)> | 8.5 | 0.2 |
| Completeness [%] | 85.8 | |
| Redundancy | 5 | 1.3 |
| CC(1/2) | 0.996 | 0.255 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 5.5 | 277 | 0.2 M ammonium sulfate, 0.1 M Bis-Tris, pH 5.5, 20% w/v PEG3350, 50 mM magnesium chloride |
