7O1D
A de novo Enzyme for the Morita-Baylis-Hillman Reaction BH32.7
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 | 2018-11-25 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9763 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 36.560, 69.630, 45.720 |
Unit cell angles | 90.00, 99.29, 90.00 |
Refinement procedure
Resolution | 45.120 - 1.800 |
R-factor | 0.2064 |
Rwork | 0.204 |
R-free | 0.25460 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | Inhouse |
RMSD bond length | 0.004 |
RMSD bond angle | 0.538 |
Data reduction software | xia2 |
Data scaling software | xia2 |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.1_4122) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.120 | 1.864 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.037 | 0.253 |
Rmeas | 0.044 | |
Rpim | 0.025 | 0.167 |
Number of reflections | 20803 | 6531 |
<I/σ(I)> | 17.7 | 4.27 |
Completeness [%] | 99.0 | 98.55 |
Redundancy | 3.1 | 3.2 |
CC(1/2) | 0.998 | 0.919 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 0.1M Bicine pH 9.3 25% PEG smear medium BCS screen condition B6 |