5IYT
Complex structure of EV-B93 main protease 3C with N-Ethyl 4-((1-cycloheptyl-1,2-dihydropyrazol-3-one-5-yl)-amino)-4-oxo-2Z-butenamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALBA BEAMLINE XALOC |
Synchrotron site | ALBA |
Beamline | XALOC |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-03-15 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.033 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 57.460, 52.330, 62.270 |
Unit cell angles | 90.00, 103.73, 90.00 |
Refinement procedure
Resolution | 30.000 - 1.730 |
R-factor | 0.18889 |
Rwork | 0.187 |
R-free | 0.21727 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3q3x |
RMSD bond length | 0.006 |
RMSD bond angle | 1.398 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.770 |
High resolution limit [Å] | 1.730 | 1.730 |
Rmerge | 0.056 | 0.743 |
Number of reflections | 36576 | |
<I/σ(I)> | 13.05 | 2.14 |
Completeness [%] | 97.1 | 96.5 |
Redundancy | 2.7 | 2.7 |
CC(1/2) | 0.998 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | PEG3350, ammonium acetate, Bis-Tris |