7ZIY
X-ray structure of the haloalkane dehalogenase HaloTag7 bound to a pentyltrifluoromethanesulfonamide tetramethylrhodamine ligand (TMR-T5)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-09-23 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.99996 |
| Spacegroup name | P 1 |
| Unit cell lengths | 44.240, 46.060, 79.060 |
| Unit cell angles | 94.41, 90.00, 109.50 |
Refinement procedure
| Resolution | 39.400 - 1.700 |
| R-factor | 0.1927 |
| Rwork | 0.191 |
| R-free | 0.22430 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6y7a |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.226 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.800 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.036 | 0.234 |
| Number of reflections | 59538 | 8598 |
| <I/σ(I)> | 12.25 | 3 |
| Completeness [%] | 92.3 | 84.7 |
| Redundancy | 1.82 | 1.76 |
| CC(1/2) | 0.998 | 0.906 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1 M MES pH 6.0, 0.2 M calcium acetate, 21% (m/v) PEG 8000 |
