4XFQ
Crystal Structure Basis for PEDV 3C Like Protease
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U |
Synchrotron site | SSRF |
Beamline | BL17U |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-12-14 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.97917 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 56.644, 91.058, 57.984 |
Unit cell angles | 90.00, 100.25, 90.00 |
Refinement procedure
Resolution | 27.454 - 1.650 |
R-factor | 0.1786 |
Rwork | 0.178 |
R-free | 0.20470 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1p9s |
RMSD bond length | 0.007 |
RMSD bond angle | 1.137 |
Phasing software | PHENIX (1.8.2-1309) |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.710 |
High resolution limit [Å] | 1.650 | 3.550 | 1.650 |
Rmerge | 0.055 | 0.032 | 0.480 |
Rmeas | 0.064 | 0.038 | 0.561 |
Rpim | 0.033 | 0.019 | 0.289 |
Total number of observations | 257484 | ||
Number of reflections | 69155 | ||
<I/σ(I)> | 13 | ||
Completeness [%] | 99.7 | 98.4 | 99.9 |
Redundancy | 3.7 | 3.7 | 3.7 |
CC(1/2) | 0.998 | 0.879 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.2 | 293 | 5% PEG3350, 0.1M NaCl, 0.2M Na2HPO4:Citric Acid pH 4.2 |