3UMC
Crystal Structure of the L-2-Haloacid Dehalogenase PA0810
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-02 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 73.424, 123.867, 125.599 |
| Unit cell angles | 90.00, 90.97, 90.00 |
Refinement procedure
| Resolution | 28.377 - 2.150 |
| R-factor | 0.1927 |
| Rwork | 0.190 |
| R-free | 0.23610 |
| Structure solution method | SAD |
| RMSD bond length | 0.022 |
| RMSD bond angle | 1.717 |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.15) |
| Phasing software | SOLVE |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 125.581 | 28.377 | 2.270 |
| High resolution limit [Å] | 2.150 | 6.800 | 2.150 |
| Rmerge | 0.035 | 0.301 | |
| Total number of observations | 11950 | 58375 | |
| Number of reflections | 60928 | ||
| <I/σ(I)> | 19.5 | 15.6 | 2.4 |
| Completeness [%] | 99.9 | 97.8 | 100 |
| Redundancy | 6.5 | 6.2 | 6.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 20% PEG3350, 0.2 M diammonium citrate, cryoprotectant: Paratone N, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
