8E5N
Structure of ARG1 complex with pyrrolidine-based non-boronic acid inhibitor 10
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 | 2018-06-15 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 53.423, 287.535, 67.351 |
| Unit cell angles | 90.00, 90.20, 90.00 |
Refinement procedure
| Resolution | 71.880 - 2.538 |
| R-factor | 0.2395 |
| Rwork | 0.237 |
| R-free | 0.29620 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6v7c |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.080 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | autoBUSTER |
| Refinement software | BUSTER (2.11.7 (20-MAY-2020)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 71.890 | 2.582 |
| High resolution limit [Å] | 2.538 | 2.538 |
| Number of reflections | 64994 | 3258 |
| <I/σ(I)> | 4.2 | |
| Completeness [%] | 97.4 | |
| Redundancy | 3.3 | 2.1 |
| CC(1/2) | 0.965 | 0.734 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 10% MMT (pH 7.0), 0.1 M ammonium formate, 16-22% PEG 8000 |
