7THN
Crystal structure of PigI trapped with PigG using a proline adenosine vinylsulfonamide inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 110 |
| Detector technology | PIXEL |
| Collection date | 2019-08-16 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1.12 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 50.670, 92.660, 66.770 |
| Unit cell angles | 90.00, 110.47, 90.00 |
Refinement procedure
| Resolution | 62.550 - 1.600 |
| R-factor | 0.1549 |
| Rwork | 0.153 |
| R-free | 0.18740 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6o6e |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.745 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 62.550 | 1.662 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.114 | 1.045 |
| Rmeas | 0.124 | 1.142 |
| Rpim | 0.047 | 0.454 |
| Number of reflections | 510902 | 7504 |
| <I/σ(I)> | 12.66 | 1.62 |
| Completeness [%] | 99.9 | 99.93 |
| Redundancy | 6.8 | 6.2 |
| CC(1/2) | 0.998 | 0.603 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.23 | 298 | 0.3 M MgCl2, 24.57% PEG 3350, and 0.1 M BIS-TRIS pH 6.23 |
