8E5M
Structure of ARG1 complex with pyrrolidine-based non-boronic acid inhibitor 6
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-06-05 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 53.470, 286.100, 67.350 |
| Unit cell angles | 90.00, 90.32, 90.00 |
Refinement procedure
| Resolution | 71.520 - 1.840 |
| R-factor | 0.199 |
| Rwork | 0.198 |
| R-free | 0.23100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6v7c |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.120 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | autoBUSTER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 71.880 | 1.875 |
| High resolution limit [Å] | 1.840 | 1.840 |
| Number of reflections | 158294 | 28817 |
| <I/σ(I)> | 10.9 | |
| Completeness [%] | 91.4 | |
| Redundancy | 3.4 | |
| CC(1/2) | 0.997 | 0.739 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 10% MMT (pH 7.0), 0.1 ammonium formate, 16-22% PEG 8000 |
