8QF2
Beta-L-Arabinofurano-cyclitol Aziridines are Cysteine-directed Broad-spectrum Inhibitors and Activity-based Probes for Retaining Beta-L-arabinofuranosidases
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-07-07 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.97628 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 77.260, 77.260, 254.647 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 85.030 - 2.350 |
| R-factor | 0.20933 |
| Rwork | 0.207 |
| R-free | 0.25426 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.407 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 85.030 | 2.430 |
| High resolution limit [Å] | 2.350 | 2.350 |
| Rmerge | 0.199 | |
| Rpim | 0.938 | |
| Number of reflections | 37850 | 3624 |
| <I/σ(I)> | 7.7 | 0.7 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 20 | |
| CC(1/2) | 0.995 | 0.660 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 291 | 0.7 M sodium citrate, 0.1 M MES pH 6.5, 10 mM dithiothreitol |
