7H2R
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z31735562
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 | 2023-04-21 |
Detector | DECTRIS EIGER2 XE 9M |
Wavelength(s) | 0.92124 |
Spacegroup name | P 43 2 2 |
Unit cell lengths | 42.398, 42.398, 215.595 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 15.120 - 1.321 |
R-factor | 0.2186 |
Rwork | 0.217 |
R-free | 0.24120 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.012 |
RMSD bond angle | 1.160 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | BUSTER (2.10.4 (26-JUL-2023)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 53.890 | 1.340 |
High resolution limit [Å] | 1.320 | 1.320 |
Rmerge | 0.057 | 4.308 |
Rmeas | 0.059 | 4.555 |
Rpim | 0.012 | 1.429 |
Total number of observations | 1029636 | 20468 |
Number of reflections | 47652 | 2197 |
<I/σ(I)> | 17.2 | 0.2 |
Completeness [%] | 99.6 | |
Redundancy | 21.6 | 9.3 |
CC(1/2) | 0.998 | 0.343 |
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) |