7ZIX
X-ray structure of the haloalkane dehalogenase HaloTag7 bound to a butylmethanesulfonamide tetramethylrhodamine ligand (TMR-S4)
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 | 2020-12-16 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 1.00007 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 44.227, 78.399, 81.623 |
Unit cell angles | 90.00, 92.57, 90.00 |
Refinement procedure
Resolution | 44.180 - 2.390 |
R-factor | 0.1983 |
Rwork | 0.197 |
R-free | 0.22230 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6y7a |
RMSD bond length | 0.003 |
RMSD bond angle | 0.625 |
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 | 2.450 |
High resolution limit [Å] | 2.390 | 2.390 |
Rmerge | 0.123 | 0.483 |
Number of reflections | 20776 | 1039 |
<I/σ(I)> | 7.5 | 2.7 |
Completeness [%] | 93.5 | 68.5 |
Redundancy | 3.83 | 3.69 |
CC(1/2) | 0.994 | 0.874 |
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, 23% (m/v) PEG 6000 |