3ZZD
Crystal structure of 3C protease mutant (T68A and N126Y) of coxsackievirus B3 complexed with alpha, beta-unsaturated ethyl ester inhibitor 85
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | MARRESEARCH |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 65.870, 69.370, 75.710 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.770 - 2.100 |
| R-factor | 0.19762 |
| Rwork | 0.195 |
| R-free | 0.25730 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | CRYSTAL STRUCTURE OF COXSACKIEVIURS B3 3C PROTEASE |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.864 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0110) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 34.690 | 2.210 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.120 | 0.440 |
| Number of reflections | 10447 | |
| <I/σ(I)> | 17.6 | 7.7 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 12.1 | 12.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 100 MM TRIS-HCL PH 8.5, 0.2 M MAGNESIUM CHLORIDE, AND 22% PEG 4000; SITTING DROP |
