7I9O
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-0022538-001
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 | 2024-04-25 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.92124 |
| Spacegroup name | P 43 2 2 |
| Unit cell lengths | 42.424, 42.424, 217.421 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 54.350 - 1.961 |
| R-factor | 0.2556 |
| Rwork | 0.254 |
| R-free | 0.28910 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5gpi |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.990 |
| 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] | 108.830 | 108.830 | 2.010 |
| High resolution limit [Å] | 1.960 | 8.980 | 1.960 |
| Rmerge | 0.362 | 0.312 | 4.977 |
| Rmeas | 0.369 | 0.321 | 5.073 |
| Rpim | 0.074 | 0.075 | 0.973 |
| Total number of observations | 387075 | 3536 | 28083 |
| Number of reflections | 15343 | ||
| <I/σ(I)> | 4.6 | 18.3 | 0.3 |
| Completeness [%] | 99.9 | 99.9 | 98.4 |
| Redundancy | 25.2 | 15.2 | 26.8 |
| CC(1/2) | 0.992 | 0.974 | 0.399 |
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) |
