8B6R
X-ray structure of the haloalkane dehalogenase HaloTag7 labeled with a chloroalkane Cyanine3 fluorophore substrate
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 42 21 2 |
Unit cell lengths | 112.560, 112.560, 44.330 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.250 - 1.500 |
R-factor | 0.1635 |
Rwork | 0.162 |
R-free | 0.19190 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6y7a |
RMSD bond length | 0.013 |
RMSD bond angle | 1.229 |
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 | 0.068 | 0.657 |
Number of reflections | 46121 | 7965 |
<I/σ(I)> | 18.21 | 3.36 |
Completeness [%] | 99.9 | 99.9 |
Redundancy | 7.4 | 7.6 |
CC(1/2) | 0.999 | 0.902 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 293 | 0.2 M magnesium acetate, 19% (m/v) PEG 3350 |