7QY3
Crystal structure of the halohydrin dehalogenase HheG D114C mutant cross-linked with BMOE
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, DESY BEAMLINE P11 |
Synchrotron site | PETRA III, DESY |
Beamline | P11 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-07-06 |
Detector | DECTRIS EIGER2 S 16M |
Wavelength(s) | 0.976254 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 195.080, 195.080, 195.064 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 56.310 - 2.720 |
R-factor | 0.2133 |
Rwork | 0.211 |
R-free | 0.25180 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5o30 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | PHENIX (1.20-4459) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 168.940 | 168.940 | 2.870 |
High resolution limit [Å] | 2.720 | 8.620 | 2.720 |
Rmerge | 0.177 | 0.051 | 1.378 |
Rmeas | 0.181 | 0.052 | 1.415 |
Rpim | 0.039 | 0.011 | 0.318 |
Total number of observations | 2388880 | 79121 | 323556 |
Number of reflections | 114438 | 3868 | 16607 |
<I/σ(I)> | 15.6 | 50.8 | 2.6 |
Completeness [%] | 100.0 | 100 | 100 |
Redundancy | 20.9 | 20.5 | 19.5 |
CC(1/2) | 0.999 | 0.999 | 0.860 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277.15 | 46 mM HEPES pH 7.34, 5.33 % (w/v) PEG 8000 |