7IAN
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-0029729-001
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 | 42.595, 42.595, 217.310 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.590 - 1.864 |
| R-factor | 0.2314 |
| Rwork | 0.230 |
| R-free | 0.26460 |
| 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 (0.7.15) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.4 (23-JAN-2024)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 42.600 | 42.600 | 1.970 |
| High resolution limit [Å] | 1.860 | 5.900 | 1.860 |
| Rmerge | 0.346 | 0.111 | 9.345 |
| Rmeas | 0.359 | 0.117 | 9.666 |
| Rpim | 0.094 | 0.034 | 2.430 |
| Total number of observations | 257420 | 7903 | 38275 |
| Number of reflections | 17799 | ||
| <I/σ(I)> | 6.7 | 19.9 | 0.8 |
| Completeness [%] | 100.0 | 99.4 | 100 |
| Redundancy | 14.5 | 11.8 | 15.3 |
| CC(1/2) | 0.993 | 0.988 | 0.644 |
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) |
