7I9L
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-0017692-001
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 | 2024-02-27 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.92124 |
| Spacegroup name | P 43 2 2 |
| Unit cell lengths | 42.308, 42.308, 217.561 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.050 - 1.550 |
| R-factor | 0.2324 |
| Rwork | 0.232 |
| R-free | 0.24610 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5gpi |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.950 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.4 (20-OCT-2021)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 217.670 | 217.670 | 1.580 |
| High resolution limit [Å] | 1.550 | 8.350 | 1.550 |
| Rmerge | 0.113 | 0.056 | 8.646 |
| Rmeas | 0.115 | 0.058 | 8.855 |
| Rpim | 0.023 | 0.014 | 1.897 |
| Total number of observations | 761326 | 4369 | 32511 |
| Number of reflections | 30153 | ||
| <I/σ(I)> | 10.5 | 50.8 | 0.2 |
| Completeness [%] | 100.0 | 99.9 | 99.8 |
| Redundancy | 25.2 | 15.5 | 21.5 |
| CC(1/2) | 0.999 | 0.999 | 0.542 |
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) |
