7IA8
Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0029899-001
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-08-01 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.92134 |
| Spacegroup name | P 43 2 2 |
| Unit cell lengths | 42.556, 42.556, 217.035 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 54.260 - 2.130 |
| R-factor | 0.2527 |
| Rwork | 0.250 |
| R-free | 0.29700 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5gpi |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.960 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.4 (23-JAN-2024)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 217.150 | 217.150 | 2.190 |
| High resolution limit [Å] | 2.130 | 9.040 | 2.130 |
| Rmerge | 0.614 | 0.236 | |
| Rmeas | 0.627 | 0.244 | 10.365 |
| Rpim | 0.126 | 0.060 | 2.018 |
| Total number of observations | 300716 | 3514 | 24490 |
| Number of reflections | 12126 | ||
| <I/σ(I)> | 6.4 | 17.9 | 0.5 |
| Completeness [%] | 99.9 | 99.9 | 99.1 |
| Redundancy | 24.8 | 15.1 | 26.1 |
| CC(1/2) | 0.979 | 0.989 | 0.309 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.8 | 298 | 30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8) |
