7ZIV
X-ray structure of the haloalkane dehalogenase dead variant HaloTag7-D106A bound to a chloroalkane tetramethylrhodamine fluorophore ligand (CA-TMR)
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 | 2019-02-02 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.99985 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 44.010, 77.350, 44.290 |
Unit cell angles | 90.00, 118.53, 90.00 |
Refinement procedure
Resolution | 38.670 - 1.400 |
R-factor | 0.1724 |
Rwork | 0.171 |
R-free | 0.19500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6y7a |
RMSD bond length | 0.015 |
RMSD bond angle | 1.385 |
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 | 1.500 |
High resolution limit [Å] | 1.400 | 1.400 |
Rmerge | 0.061 | 0.378 |
Number of reflections | 48314 | 7989 |
<I/σ(I)> | 10.56 | 2.72 |
Completeness [%] | 93.9 | 83.4 |
Redundancy | 2.72 | 2.17 |
CC(1/2) | 0.996 | 0.801 |
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, 18% (m/v) PEG 6000 |