7IAJ
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-0029751-001
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 | 42.238, 42.238, 216.736 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 54.180 - 2.199 |
| R-factor | 0.2434 |
| Rwork | 0.241 |
| R-free | 0.29360 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5gpi |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.940 |
| 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] | 108.370 | 108.370 | 2.320 |
| High resolution limit [Å] | 2.200 | 6.950 | 2.200 |
| Rmerge | 0.734 | 0.180 | 7.622 |
| Rmeas | 0.750 | 0.186 | 7.787 |
| Rpim | 0.151 | 0.043 | 1.576 |
| Total number of observations | 262685 | 7971 | 36657 |
| Number of reflections | 10902 | ||
| <I/σ(I)> | 4.1 | 11.9 | 0.5 |
| Completeness [%] | 100.0 | 99.8 | 100 |
| Redundancy | 24.1 | 17.9 | 24 |
| CC(1/2) | 0.983 | 0.971 | 0.412 |
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) |
