3BWY
Crystal Structure of Human 108M Catechol O-methyltransferase bound with S-adenosylmethionine and inhibitor dinitrocatechol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-08-21 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.910 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 43.249, 66.163, 68.519 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.620 - 1.300 |
| R-factor | 0.126 |
| Rwork | 0.124 |
| R-free | 0.16700 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3bwm |
| RMSD bond length | 0.021 |
| RMSD bond angle | 1.916 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.350 |
| High resolution limit [Å] | 1.300 | 2.800 | 1.300 |
| Rmerge | 0.088 | 0.058 | 0.410 |
| Number of reflections | 40351 | ||
| <I/σ(I)> | 10.9 | ||
| Completeness [%] | 82.9 | 99.1 | 28.3 |
| Redundancy | 4.8 | 5.6 | 1.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | Tris, NaCl, MgCL2, DTT, HEPES, MPD, SAM, DNC, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
