7CVW
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 | 2020-03-16 |
| Detector | ADSC QUANTUM 270 |
| Wavelength(s) | 0.97934 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 42.689, 98.226, 101.773 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 27.550 - 1.540 |
| R-factor | 0.175 |
| Rwork | 0.174 |
| R-free | 0.19510 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5n5d |
| RMSD bond length | 0.029 |
| RMSD bond angle | 2.663 |
| 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 | 1.570 |
| High resolution limit [Å] | 1.540 | 4.180 | 1.540 |
| Rmerge | 0.085 | 0.062 | 0.313 |
| Rmeas | 0.092 | 0.068 | 0.350 |
| Rpim | 0.035 | 0.026 | 0.153 |
| Total number of observations | 394759 | ||
| Number of reflections | 63757 | 3417 | 3118 |
| <I/σ(I)> | 12.3 | ||
| Completeness [%] | 99.5 | 98.2 | 99.1 |
| Redundancy | 6.2 | 6.7 | 4.7 |
| CC(1/2) | 0.995 | 0.826 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 295 | 20% PEG4000, 20% 2-Propanol and 0.1M Sodium citrate pH 5.6 |
