7QXY
X-ray structure of furin in complex with the dichlorophenylpyridine-based inhibitor 3
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-10-15 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 0.999917 |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 131.672, 131.672, 155.354 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 114.030 - 1.478 |
R-factor | 0.1711 |
Rwork | 0.171 |
R-free | 0.18230 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5jxg |
RMSD bond length | 0.008 |
RMSD bond angle | 1.020 |
Data reduction software | XDS (VERSION Jan 31, 2020) |
Data scaling software | Aimless (0.7.4) |
Phasing software | BUSTER (2.11.7 (18-SEP-2020)) |
Refinement software | BUSTER (2.11.7 (18-SEP-2020)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 114.031 | 1.654 |
High resolution limit [Å] | 1.478 | 1.478 |
Rmerge | 0.207 | 2.845 |
Number of reflections | 87795 | 4388 |
<I/σ(I)> | 16.4 | 1.8 |
Completeness [%] | 66.5 | 11.7 |
Redundancy | 39.2 | 29.4 |
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 |