6Z1K
A de novo Enzyme for the Morita-Baylis-Hillman Reaction BH32.6
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 | 2018-08-04 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.976 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 71.690, 71.690, 121.272 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 55.260 - 1.480 |
R-factor | 0.1582 |
Rwork | 0.157 |
R-free | 0.17710 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6q7o |
RMSD bond length | 0.009 |
RMSD bond angle | 1.133 |
Data reduction software | xia2 |
Data scaling software | xia2 |
Phasing software | PHASER |
Refinement software | PHENIX (1.18.1_3865) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 55.260 | 1.530 |
High resolution limit [Å] | 1.480 | 1.480 |
Rmerge | 0.060 | 1.411 |
Rmeas | 0.063 | |
Rpim | 0.021 | 0.477 |
Number of reflections | 60772 | 5941 |
<I/σ(I)> | 14.64 | 1.19 |
Completeness [%] | 99.9 | 99.13 |
Redundancy | 9.5 | 9.6 |
CC(1/2) | 0.997 | 0.679 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 10% w/v PEG 8000, 20% v/v ethylene glycol 0.03 M of each divalent cation 0.1 M MES/imidazole pH 6.5 |