7CVX
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 | 2020-07-17 |
| Detector | ADSC QUANTUM 270 |
| Wavelength(s) | 0.97934 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 101.871, 42.778, 98.606 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.820 - 1.700 |
| R-factor | 0.171 |
| Rwork | 0.169 |
| R-free | 0.21070 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5n5d |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.656 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.730 |
| High resolution limit [Å] | 1.700 | 4.610 | 1.700 |
| Rmerge | 0.121 | 0.095 | 0.314 |
| Rmeas | 0.135 | 0.105 | 0.349 |
| Rpim | 0.058 | 0.044 | 0.150 |
| Total number of observations | 228053 | ||
| Number of reflections | 45847 | 2401 | 2272 |
| <I/σ(I)> | 16.6 | ||
| Completeness [%] | 95.7 | 91.8 | 97.6 |
| Redundancy | 5 | 5.4 | 5.2 |
| CC(1/2) | 0.984 | 0.870 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 295 | 18% PEG8000, 0.1M MES/Sodium hydroxide pH 6.0 and 0.2 M Calcium acetate |
