7ZJ0
X-ray structure of the haloalkane dehalogenase HaloTag7 bound to a pentylmethanesulfonamide tetramethylrhodamine ligand (TMR-S5)
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 | 2020-10-30 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.999884 |
| Spacegroup name | P 1 |
| Unit cell lengths | 44.290, 49.930, 78.720 |
| Unit cell angles | 71.23, 89.91, 67.81 |
Refinement procedure
| Resolution | 43.360 - 1.500 |
| R-factor | 0.1762 |
| Rwork | 0.175 |
| R-free | 0.20520 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6y7a |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.264 |
| 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 | 1.600 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.039 | 0.432 |
| Number of reflections | 85890 | 14710 |
| <I/σ(I)> | 11.8 | 2.51 |
| Completeness [%] | 91.4 | 88.6 |
| Redundancy | 1.93 | 1.99 |
| CC(1/2) | 0.997 | 0.770 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1 M MES pH 6.0, 1.0 M lithium chloride, 20% (m/v) PEG 6000 |
