5C1U
Crystal structure of EV71 3C Proteinase in complex with Compound Xb
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 | 2011-07-07 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.97931 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 63.541, 64.215, 75.403 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.750 - 1.490 |
R-factor | 0.182 |
Rwork | 0.181 |
R-free | 0.21200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ghq |
RMSD bond length | 0.024 |
RMSD bond angle | 2.382 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.520 |
High resolution limit [Å] | 1.490 | 1.490 |
Rmerge | 0.088 | 0.546 |
Number of reflections | 50941 | |
<I/σ(I)> | 13.1 | |
Completeness [%] | 99.6 | 99.5 |
Redundancy | 6.2 | 5.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 289 | 100MM TRIS, 25% PEG4000, 0.8M LITHIUM CHLORIDE |