3CL5
Structure of coronavirus hemagglutinin-esterase in complex with 4,9-O-diacetyl sialic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-07-22 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.0723 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 89.240, 89.240, 280.380 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.000 - 1.800 |
| R-factor | 0.1712 |
| Rwork | 0.170 |
| R-free | 0.18830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | wild-type structure of Hemagglutinin-esterase |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.334 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.4.0067) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 77.400 | 1.900 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.092 | 0.866 |
| Number of reflections | 60283 | |
| <I/σ(I)> | 25.5 | 3.5 |
| Completeness [%] | 97.2 | 86.6 |
| Redundancy | 20.7 | 19 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 291 | 0.04 M KH2PO4, 16% (w/v) PEG 8000, 20% (w/v) glycerol., VAPOR DIFFUSION, HANGING DROP, temperature 291K |
