3BWM
Crystal Structure of Human Catechol O-Methyltransferase with bound SAM and DNC
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2006-07-03 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 43.284, 66.648, 68.046 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 33.310 - 1.980 |
| R-factor | 0.17704 |
| Rwork | 0.175 |
| R-free | 0.22514 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1h1d |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.269 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.040 |
| High resolution limit [Å] | 1.970 | 1.970 |
| Rmerge | 0.080 | 0.448 |
| Number of reflections | 11145 | |
| <I/σ(I)> | 2.3 | |
| Completeness [%] | 76.8 | 3.3 |
| Redundancy | 5.4 | 1.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 10.5 | 293 | Tris, NaCl, MgCL2, DTT, CAPS, Na, K PO4, LiSO4, SAM, DNC, pH 10.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
