6AGR
Structure of HEWL co-crystallised with phenylethyl alcohol
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 | 2017-11-01 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 78.520, 78.520, 36.760 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 55.520 - 1.220 |
| R-factor | 0.15695 |
| Rwork | 0.156 |
| R-free | 0.18238 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1dpx |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.550 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0230) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 55.520 | 1.280 |
| High resolution limit [Å] | 1.220 | 1.220 |
| Rmerge | 0.061 | 0.392 |
| Number of reflections | 34989 | 4996 |
| <I/σ(I)> | 18.5 | |
| Completeness [%] | 100.0 | |
| Redundancy | 11.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 292 | 0.1 M sodium acetate pH 4.6, 2M NaCl |
