7IA2
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-0029832-001
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 | 2024-07-31 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.92134 |
| Spacegroup name | P 43 2 2 |
| Unit cell lengths | 42.667, 42.667, 216.777 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 54.190 - 2.033 |
| R-factor | 0.2413 |
| Rwork | 0.239 |
| R-free | 0.28700 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5gpi |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.000 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.15) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.4 (23-JAN-2024)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 54.190 | 54.190 | 2.140 |
| High resolution limit [Å] | 2.030 | 6.430 | 2.030 |
| Rmerge | 0.469 | 0.117 | |
| Rmeas | 0.479 | 0.120 | 11.611 |
| Rpim | 0.095 | 0.028 | 2.234 |
| Total number of observations | 349553 | 10670 | 52257 |
| Number of reflections | 13915 | ||
| <I/σ(I)> | 5.6 | 18.8 | 0.3 |
| Completeness [%] | 100.0 | 100 | 100 |
| Redundancy | 25.1 | 19.1 | 26.7 |
| CC(1/2) | 0.994 | 0.997 | 0.344 |
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) |
