7MEQ
Crystal structure of human TMPRSS2 in complex with Nafamostat
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-E |
| Synchrotron site | APS |
| Beamline | 24-ID-E |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-02-13 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 59.445, 51.425, 64.353 |
| Unit cell angles | 90.00, 91.53, 90.00 |
Refinement procedure
| Resolution | 40.170 - 1.950 |
| R-factor | 0.193 |
| Rwork | 0.192 |
| R-free | 0.22500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1z8g |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.040 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.3) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 43.080 | 43.080 | 2.000 |
| High resolution limit [Å] | 1.950 | 8.940 | 1.950 |
| Rmerge | 0.076 | 0.034 | 0.811 |
| Rmeas | 0.085 | 0.038 | 0.922 |
| Rpim | 0.038 | 0.016 | 0.424 |
| Total number of observations | 121763 | 1354 | 8508 |
| Number of reflections | 27823 | 302 | 1971 |
| <I/σ(I)> | 8.9 | 34.1 | 1.5 |
| Completeness [%] | 97.6 | 92.9 | 98.9 |
| Redundancy | 4.4 | 4.5 | 4.3 |
| CC(1/2) | 0.998 | 0.998 | 0.779 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 291 | 30.0% (w/v) Jeffamine ED-2001 7.0, 0.1 M HEPES pH7.0 |
