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 |