6ECF
Vlm2 thioesterase domain with genetically encoded 2,3-diaminopropionic acid bound with a dodecadepsipeptide, space group P1
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 | 2017-12-03 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | .9794 |
Spacegroup name | P 1 |
Unit cell lengths | 76.996, 77.129, 90.329 |
Unit cell angles | 91.77, 114.89, 117.94 |
Refinement procedure
Resolution | 78.550 - 2.500 |
R-factor | 0.1995 |
Rwork | 0.197 |
R-free | 0.24890 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6ecb |
RMSD bond length | 0.002 |
RMSD bond angle | 0.558 |
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] | 78.550 | 2.580 |
High resolution limit [Å] | 2.500 | 2.500 |
Rmerge | 0.071 | |
Rmeas | 0.100 | |
Rpim | 0.071 | |
Number of reflections | 53945 | 5422 |
<I/σ(I)> | 4.1 | |
Completeness [%] | 97.6 | |
Redundancy | 1.7 | |
CC(1/2) | 0.985 | 0.706 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 295 | 1.4 M DL-malic acid, 25 mM HEPES, pH 8.0, 100 mM sodium chloride, 0.2 mM TCEP |