3Q3Y
Complex structure of HEVB EV93 main protease 3C with Compound 1 (AG7404)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-07-07 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.872600 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 39.040, 64.450, 68.740 |
| Unit cell angles | 90.00, 90.81, 90.00 |
Refinement procedure
| Resolution | 39.036 - 1.320 |
| R-factor | 0.1275 |
| Rwork | 0.125 |
| R-free | 0.17010 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3q3x |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.601 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.3.15) |
| Phasing software | PHASER (2.1.4) |
| Refinement software | PHENIX (1.6.4_486) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.036 | 1.367 |
| High resolution limit [Å] | 1.320 | 1.320 |
| Rmerge | 0.085 | 0.085 |
| Number of reflections | 79978 | |
| <I/σ(I)> | 5.2 | 5.2 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 3.4 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.3 | 293 | 1.8 M (NH4)2HPO4, 0.1 M Tris, cryo + 13.4% ethylene glycol, pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
