8BP1
Crystal structure of BHMeHis1.0, an engineered enzyme for the Morita-Baylis-Hillman reaction
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-04-30 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.9762 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 71.013, 71.013, 120.312 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 61.500 - 1.720 |
R-factor | 0.182 |
Rwork | 0.181 |
R-free | 0.20190 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7o1d |
RMSD bond length | 0.004 |
RMSD bond angle | 0.736 |
Data reduction software | DIALS |
Data scaling software | DIALS |
Phasing software | PHENIX |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 61.500 | 1.782 |
High resolution limit [Å] | 1.720 | 1.720 |
Rmerge | 0.081 | 1.691 |
Rpim | 0.018 | |
Number of reflections | 37997 | 3733 |
<I/σ(I)> | 20.45 | |
Completeness [%] | 99.9 | 99.71 |
Redundancy | 20.2 | 19 |
CC(1/2) | 1.000 | 0.709 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.1 M Sodium citrate, 29% w/v PEG 4000, pH 6.5, 0.1 M Magnesium acetate tetrahydrate |