7Y0F
Crystal structure of TMPRSS2 in complex with UK-371804
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL02U1 |
Synchrotron site | SSRF |
Beamline | BL02U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-01-27 |
Detector | DECTRIS EIGER2 S 9M |
Wavelength(s) | 0.979175 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 48.045, 91.208, 90.696 |
Unit cell angles | 90.00, 100.44, 90.00 |
Refinement procedure
Resolution | 47.250 - 2.600 |
R-factor | 0.2188 |
Rwork | 0.217 |
R-free | 0.23740 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | Model predicted by Alphafold |
RMSD bond length | 0.013 |
RMSD bond angle | 1.401 |
Data reduction software | XDS (2020-12-02) |
Data scaling software | XDS (2020-12-02) |
Phasing software | PHENIX (1.18.2_3874) |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.250 | 47.250 | 2.760 |
High resolution limit [Å] | 2.600 | 7.710 | 2.600 |
Rmerge | 0.161 | 0.038 | 0.882 |
Rmeas | 0.191 | 0.046 | 1.044 |
Number of reflections | 23484 | 942 | 3715 |
<I/σ(I)> | 8.48 | ||
Completeness [%] | 98.7 | ||
Redundancy | 3.42 | ||
CC(1/2) | 0.985 | 0.997 | 0.638 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1M acetic acid/sodium acetate, pH 5.0, 16% w/v PEG 8000 |