6UKD
Co-complex of S. pyogenes 10782 streptopain bound with a nitrile-based specific covalent inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL12-2 |
Synchrotron site | SSRL |
Beamline | BL12-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-04-04 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97945 |
Spacegroup name | P 2 21 21 |
Unit cell lengths | 37.273, 50.398, 114.497 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.127 - 1.589 |
R-factor | 0.1545 |
Rwork | 0.153 |
R-free | 0.18900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4d8b |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.14) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.130 | 1.660 |
High resolution limit [Å] | 1.580 | 1.590 |
Rmerge | 0.087 | 0.404 |
Rmeas | 0.115 | 0.477 |
Rpim | 0.045 | 0.222 |
Number of reflections | 29409 | 2644 |
<I/σ(I)> | 17.4 | 2.2 |
Completeness [%] | 98.3 | 90 |
Redundancy | 5.8 | 3.5 |
CC(1/2) | 0.826 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 0.2 M sodium nitrate, 33% PEG3350 |