6AZI
1.75 Angstrom Resolution Crystal Structure of D-alanyl-D-alanine Endopeptidase from Enterobacter cloacae in Complex with Covalently Bound Boronic Acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-08-19 |
| Detector | RAYONIX MX-300 |
| Wavelength(s) | 0.97872 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.470, 64.233, 79.519 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.780 - 1.750 |
| R-factor | 0.1903 |
| Rwork | 0.188 |
| R-free | 0.23806 |
| Structure solution method | SAD |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.338 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | HKL-3000 |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.780 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.118 | 0.664 |
| Rpim | 0.058 | 0.334 |
| Number of reflections | 25532 | 1312 |
| <I/σ(I)> | 17.6 | 2 |
| Completeness [%] | 96.8 | 100 |
| Redundancy | 4.7 | 4.8 |
| CC(1/2) | 0.767 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 295 | 9.0 mg/mL protein in 0.01 M Tris-HCl, pH 8.3 against screen PACT (B5), 0.1 M MIB buffer, pH 8.0, 25% w/v PEG1500 |
