8B2A
Crystal structure of type I dehydroquinase from Staphylococcus aureus inhibited by a hydroxylamine derivative
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALBA BEAMLINE XALOC |
| Synchrotron site | ALBA |
| Beamline | XALOC |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-10-23 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97926 |
| Spacegroup name | P 1 2 1 |
| Unit cell lengths | 36.382, 79.574, 83.535 |
| Unit cell angles | 90.00, 101.17, 90.00 |
Refinement procedure
| Resolution | 79.701 - 1.650 |
| Rwork | 0.219 |
| R-free | 0.25500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6sfh |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.503 |
| Data reduction software | XDS (Jan 31, 2020) |
| Data scaling software | SCALA (3.3.22) |
| Phasing software | PHASER (2.8.3) |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 81.950 | 1.740 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.027 | 0.323 |
| Rmeas | 0.032 | 0.381 |
| Rpim | 0.017 | 0.202 |
| Number of reflections | 54904 | 7939 |
| <I/σ(I)> | 19.1 | 3.4 |
| Completeness [%] | 98.0 | 97.7 |
| Redundancy | 3.4 | 3.5 |
| CC(1/2) | 1.000 | 0.953 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 291 | 20% (w/v) PEG 3350, 0.1 M Bis-Tris-HCl, 0.2 M lithium sulfate |
