6T49
3C-like protease from Southampton virus complexed with FMOPL000582a.
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 | 62.704, 89.303, 60.701 |
Unit cell angles | 90.00, 96.52, 90.00 |
Refinement procedure
Resolution | 60.310 - 1.560 |
R-factor | 0.1565 |
Rwork | 0.153 |
R-free | 0.22100 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6t1q |
RMSD bond length | 0.013 |
RMSD bond angle | 1.837 |
Data reduction software | xia2 |
Data scaling software | Aimless (0.5.29) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 60.310 | 60.310 | 1.600 |
High resolution limit [Å] | 1.560 | 6.980 | 1.560 |
Rmerge | 0.070 | 0.037 | 0.780 |
Rmeas | 0.083 | 0.044 | 0.991 |
Rpim | 0.046 | 0.023 | 0.604 |
Number of reflections | 47120 | 553 | 3473 |
<I/σ(I)> | 7.2 | 1.3 | |
Completeness [%] | 99.8 | 99.8 | 99.8 |
Redundancy | 3.2 | 3.3 | 2.6 |
CC(1/2) | 0.998 | 0.998 | 0.454 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.1 | 294 | Protein at concentration of 5 mg/ml or 10 mg/ml with 0.2 M ammonium citrate and 12% (v/v) PEG3350. |