4XUE
Synthesis and evaluation of heterocyclic catechol mimics as inhibitors of catechol-O-methyltransferase (COMT): Structure with Cmpd27b
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-08-24 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 55.043, 113.190, 113.818 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.570 - 2.300 |
| R-factor | 0.1996 |
| Rwork | 0.198 |
| R-free | 0.22900 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.309 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.340 |
| High resolution limit [Å] | 2.300 | 6.240 | 2.300 |
| Rmerge | 0.106 | 0.028 | 0.489 |
| Total number of observations | 227009 | ||
| Number of reflections | 32406 | ||
| <I/σ(I)> | 8.6 | ||
| Completeness [%] | 99.8 | 100 | 98.3 |
| Redundancy | 7 | 6.8 | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 298 | 0.1M Tris, 0.2M Lithium Sulfate, 20% PEG 4000; MA000598 (PEGsII), drop c11 :100uM ligand, 7.5mg/ml protein |
