4MUQ
Crystal Structure of Vancomycin Resistance D,D-dipeptidase VanXYg in complex with D-Ala-D-Ala phosphinate analog
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-D |
| Synchrotron site | APS |
| Beamline | 21-ID-D |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2013-07-27 |
| Detector | MAR scanner 300 mm plate |
| Wavelength(s) | 1.27689 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 38.895, 43.728, 80.236 |
| Unit cell angles | 90.00, 99.20, 90.00 |
Refinement procedure
| Resolution | 38.395 - 1.364 |
| R-factor | 0.1631 |
| Rwork | 0.162 |
| R-free | 0.18460 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4f78 |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.397 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((phenix.refine: 1.8.2_1309)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 79.200 | 1.470 |
| High resolution limit [Å] | 1.360 | 1.360 |
| Rmerge | 0.063 | 0.578 |
| Number of reflections | 54882 | |
| <I/σ(I)> | 17.2 | 3 |
| Completeness [%] | 96.9 | 94.2 |
| Redundancy | 7.7 | 7.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.3 | 273 | 0.2 M ammonium sulfate, 0.1 M sodium cacodylate and 30% polyethylene glycol (PEG) 8K, 75 mM PHY D-Ala-D-Ala phosphinate analog, VAPOR DIFFUSION, SITTING DROP, temperature 273K, pH 6.3 |
