7IA4
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-0029864-001
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 | 42.651, 42.651, 217.128 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 54.280 - 2.124 |
| R-factor | 0.2277 |
| Rwork | 0.225 |
| R-free | 0.27490 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5gpi |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.970 |
| 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] | 54.280 | 54.280 | 2.240 |
| High resolution limit [Å] | 2.120 | 6.720 | 2.120 |
| Rmerge | 0.348 | 0.084 | 7.044 |
| Rmeas | 0.355 | 0.086 | 7.182 |
| Rpim | 0.070 | 0.019 | 1.390 |
| Total number of observations | 306192 | 9245 | 45511 |
| Number of reflections | 12291 | ||
| <I/σ(I)> | 8.5 | 25.1 | 1 |
| Completeness [%] | 100.0 | 99.9 | 100 |
| Redundancy | 24.9 | 18.6 | 26.1 |
| CC(1/2) | 0.998 | 0.998 | 0.735 |
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) |
