7CVU
Crystal structure of Catechol o-methyl transferase (COMT) from Niastella koreensis
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PAL/PLS BEAMLINE 7A (6B, 6C1) |
| Synchrotron site | PAL/PLS |
| Beamline | 7A (6B, 6C1) |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2019-10-29 |
| Detector | ADSC QUANTUM 270 |
| Wavelength(s) | 0.97934 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 38.265, 97.076, 106.519 |
| Unit cell angles | 90.00, 93.38, 90.00 |
Refinement procedure
| Resolution | 30.040 - 1.750 |
| R-factor | 0.1762 |
| Rwork | 0.174 |
| R-free | 0.20990 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5n5d |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.635 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.780 |
| High resolution limit [Å] | 1.750 | 4.750 | 1.750 |
| Rmerge | 0.081 | 0.060 | 0.305 |
| Rmeas | 0.095 | 0.072 | 0.356 |
| Rpim | 0.049 | 0.038 | 0.179 |
| Total number of observations | 277843 | ||
| Number of reflections | 75585 | 3880 | 3681 |
| <I/σ(I)> | 12.1 | ||
| Completeness [%] | 96.7 | 97.1 | 96.4 |
| Redundancy | 3.7 | 3.6 | 3.8 |
| CC(1/2) | 0.989 | 0.931 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 295 | 16% PEG3350 and 8% Tacsimate pH 6.0 |
