7B73
Insight into the molecular determinants of thermal stability in halohydrin dehalogenase HheD2.
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 | 2016-01-24 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 78.022, 94.857, 140.271 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.470 - 1.600 |
| R-factor | 0.176 |
| Rwork | 0.174 |
| R-free | 0.21000 |
| Structure solution method | AB INITIO PHASING |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.764 |
| Data reduction software | XPREP |
| Data scaling software | SCALEPACK |
| Phasing software | Arcimboldo |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 78.130 | 1.900 |
| High resolution limit [Å] | 1.600 | 1.840 |
| Rmerge | 0.200 | 0.200 |
| Number of reflections | 133216 | 9541 |
| <I/σ(I)> | 10.3 | |
| Completeness [%] | 95.4 | |
| Redundancy | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | Lithium sulfate 0.2 M, CHES 0.1 M pH 9.5, and Na/K tartrate. |
