8G1V
Crystal Structure Matriptase (C731S) in Complex with Inhibitor MM1132-2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-10-17 |
Detector | DECTRIS EIGER2 XE 9M |
Wavelength(s) | 1.0000 |
Spacegroup name | P 62 2 2 |
Unit cell lengths | 149.473, 149.473, 58.501 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 35.900 - 1.350 |
R-factor | 0.132 |
Rwork | 0.131 |
R-free | 0.15200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ncl |
RMSD bond length | 0.007 |
RMSD bond angle | 0.963 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.19rc3_4028) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.930 | 1.370 |
High resolution limit [Å] | 1.350 | 1.350 |
Rmerge | 0.109 | 1.658 |
Rmeas | 0.112 | 1.709 |
Rpim | 0.025 | 0.410 |
Total number of observations | 1679591 | 71214 |
Number of reflections | 84315 | 4119 |
<I/σ(I)> | 15.8 | 2 |
Completeness [%] | 100.0 | |
Redundancy | 19.9 | 17.3 |
CC(1/2) | 0.999 | 0.792 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 291 | 2M ammonium sulfate, 100 sodium cacodylate, 200 mM NaCl |