7IAI
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-0029753-001
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 | 42.617, 42.617, 217.132 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.820 - 1.878 |
| R-factor | 0.2276 |
| Rwork | 0.226 |
| R-free | 0.25920 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5gpi |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.010 |
| 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] | 41.820 | 41.820 | 1.980 |
| High resolution limit [Å] | 1.880 | 5.940 | 1.880 |
| Rmerge | 0.230 | 0.053 | 9.387 |
| Rmeas | 0.238 | 0.056 | 9.699 |
| Rpim | 0.060 | 0.015 | 2.381 |
| Total number of observations | 269141 | 8329 | 40124 |
| Number of reflections | 17391 | ||
| <I/σ(I)> | 8.5 | 31.1 | 0.5 |
| Completeness [%] | 99.9 | 99.7 | 100 |
| Redundancy | 15.5 | 12.6 | 16.3 |
| CC(1/2) | 0.997 | 0.995 | 0.430 |
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) |
