6ECE
Vlm2 thioesterase domain with genetically encoded 2,3-diaminopropionic acid bound with a dodecadepsipeptide, space group H3
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08ID-1 |
Synchrotron site | CLSI |
Beamline | 08ID-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-02-15 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | .9794 |
Spacegroup name | H 3 |
Unit cell lengths | 77.571, 77.571, 235.151 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 64.590 - 2.000 |
R-factor | 0.2109 |
Rwork | 0.209 |
R-free | 0.24280 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6ecb |
RMSD bond length | 0.003 |
RMSD bond angle | 0.527 |
Data reduction software | DIALS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.13_2998) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 64.590 | 2.050 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.079 | |
Rmeas | 0.088 | |
Rpim | 0.053 | |
Number of reflections | 35685 | 2682 |
<I/σ(I)> | 9.8 | |
Completeness [%] | 100.0 | |
Redundancy | 5 | |
CC(1/2) | 0.998 | 0.382 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 295 | 1.3 M DL-malic acid, pH 8.1, 25 mM HEPES, pH 8.0, 100 mM sodium chloride, 0.2 mM TCEP |