7H1K
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z57122377
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 | 2023-03-11 |
Detector | DECTRIS EIGER2 XE 9M |
Wavelength(s) | 0.92124 |
Spacegroup name | P 43 2 2 |
Unit cell lengths | 42.877, 42.877, 216.741 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 54.190 - 1.505 |
R-factor | 0.2311 |
Rwork | 0.230 |
R-free | 0.25420 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.030 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | BUSTER (2.10.4 (14-JUN-2023)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 72.250 | 1.530 |
High resolution limit [Å] | 1.500 | 1.500 |
Rmerge | 0.122 | 7.294 |
Rmeas | 0.125 | 7.485 |
Rpim | 0.025 | 1.667 |
Total number of observations | 828399 | 32446 |
Number of reflections | 33634 | 1637 |
<I/σ(I)> | 8.8 | 0.1 |
Completeness [%] | 99.9 | |
Redundancy | 24.6 | 19.8 |
CC(1/2) | 0.996 | 0.427 |
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) |