6Z1L
A de novo Enzyme for the Morita-Baylis-Hillman Reaction BH32.12
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-08-04 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.980 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 70.967, 70.967, 118.768 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 42.710 - 2.290 |
R-factor | 0.2244 |
Rwork | 0.223 |
R-free | 0.26160 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6q7o |
RMSD bond length | 0.006 |
RMSD bond angle | 1.074 |
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] | 42.710 | 2.372 |
High resolution limit [Å] | 2.290 | 2.290 |
Rmerge | 0.081 | 1.617 |
Rmeas | 0.085 | |
Rpim | 0.027 | 0.547 |
Number of reflections | 16121 | 1571 |
<I/σ(I)> | 10.51 | 1.21 |
Completeness [%] | 99.5 | 98.66 |
Redundancy | 9.8 | 9.6 |
CC(1/2) | 0.999 | 0.603 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 0.1 M SPG 9.0 25 % w/v PEG 1500 |