7VVE
Complex structure of a leaf-branch compost cutinase variant in complex with mono(2-hydroxyethyl) terephthalic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | LIQUID ANODE |
| Source details | BRUKER METALJET |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-12-23 |
| Detector | Bruker PHOTON III |
| Wavelength(s) | 1.34138 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 42.277, 85.090, 147.746 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.000 - 1.980 |
| R-factor | 0.1409 |
| Rwork | 0.139 |
| R-free | 0.18670 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7ds7 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.720 |
| Data reduction software | SAINT |
| Data scaling software | Aimless (0.6.3) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.000 | 2.030 |
| High resolution limit [Å] | 1.980 | 1.980 |
| Rmerge | 0.037 | 0.073 |
| Rmeas | 0.041 | 0.080 |
| Rpim | 0.016 | 0.034 |
| Number of reflections | 37584 | 2206 |
| <I/σ(I)> | 31.6 | |
| Completeness [%] | 96.7 | 81.3 |
| Redundancy | 6.1 | 5.3 |
| CC(1/2) | 0.999 | 0.995 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | 0.2 M Calcium chloride 0.1 M Sodium Cacodylate pH 6.5 16-20% w/v PEG 8000 |
