7QY2
X-ray structure of furin in complex with the dichlorophenylpyridine-based inhibitor 2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-12-02 |
Detector | DECTRIS PILATUS3 S 2M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 131.369, 131.369, 155.336 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 45.890 - 1.550 |
R-factor | 0.1657 |
Rwork | 0.165 |
R-free | 0.18770 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5jxg |
RMSD bond length | 0.006 |
RMSD bond angle | 0.895 |
Data reduction software | XDS (VERSION Jan 31, 2020) |
Data scaling software | XDS (VERSION Jan 31, 2020) |
Phasing software | PHENIX (1.18.2_3874) |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.100 | 1.640 |
High resolution limit [Å] | 1.550 | 1.550 |
Rmeas | 0.266 | 5.521 |
Number of reflections | 112264 | 17633 |
<I/σ(I)> | 11.6 | 0.6 |
Completeness [%] | 98.1 | |
Redundancy | 20.1 | |
CC(1/2) | 0.999 | 0.232 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | CRYSTALLIZATION SOLUTION: 100mM MES, 200mM K/NAH2PO4, PH 5.5, 2 M NACL; RESERVOIR SOLUTION: 3.0-3.2M NACL |