7ZIZ
X-ray structure of the dead variant haloalkane dehalogenase HaloTag7-D106A bound to a pentanol tetramethylrhodamine ligand (TMR-Hy5)
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 | 2021-02-21 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 1.00008 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 77.830, 88.710, 44.200 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.350 - 1.500 |
R-factor | 0.1705 |
Rwork | 0.169 |
R-free | 0.19480 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6y7a |
RMSD bond length | 0.011 |
RMSD bond angle | 1.188 |
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 | 0.062 | 0.344 |
Number of reflections | 49719 | 8612 |
<I/σ(I)> | 18.66 | 6.15 |
Completeness [%] | 99.8 | 99.6 |
Redundancy | 6.99 | 7.21 |
CC(1/2) | 0.998 | 0.971 |
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, 19% (m/v) PEG 6000 |