6T2I
3C-like protease from Southampton virus complexed with FMOPL000157a.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-10-05 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.92819 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 62.739, 89.450, 60.907 |
Unit cell angles | 90.00, 96.92, 90.00 |
Refinement procedure
Resolution | 51.110 - 1.610 |
R-factor | 0.1581 |
Rwork | 0.154 |
R-free | 0.23780 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6t1q |
RMSD bond length | 0.013 |
RMSD bond angle | 1.873 |
Data reduction software | xia2 |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 51.110 | 1.650 |
High resolution limit [Å] | 1.610 | 1.610 |
Rmerge | 0.054 | 0.756 |
Rmeas | 0.065 | 0.967 |
Rpim | 0.036 | 0.596 |
Number of reflections | 43021 | 3176 |
<I/σ(I)> | 8.3 | 1.1 |
Completeness [%] | 99.8 | 99.7 |
Redundancy | 3.1 | 2.5 |
CC(1/2) | 0.998 | 0.621 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.1 | 293 | 0.2 M ammonium citrate, 12% (v/v) PEG3350. Protein concentration = 4 mg/ml. |