11TW
Crystal structure of alpha/beta-hydrolase macrolide esterase EstX from Escherichia coli (S102A mutant) in complex with linearized tylvalosin
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08B1-1 |
| Synchrotron site | CLSI |
| Beamline | 08B1-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-05-24 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.18 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.858, 72.850, 82.329 |
| Unit cell angles | 90.00, 95.21, 90.00 |
Refinement procedure
| Resolution | 29.040 - 1.990 |
| R-factor | 0.1665 |
| Rwork | 0.164 |
| R-free | 0.21090 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.891 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.21.2_5419: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.040 | 2.040 |
| High resolution limit [Å] | 1.990 | 1.990 |
| Rmerge | 0.110 | |
| Number of reflections | 33407 | 3419 |
| <I/σ(I)> | 6.42 | 2.4 |
| Completeness [%] | 92.1 | |
| Redundancy | 2.8 | |
| CC(1/2) | 0.986 | 0.700 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277.15 | 0.1 mM Bicine pH 9.5, 22% PSB |
