6I3D
Crystal structure of Human soluble catechol O-methyltransferase in complex with 3,5-dinitrocatechol and Sinefungin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-07-06 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.961, 75.797, 64.345 |
| Unit cell angles | 90.00, 94.62, 90.00 |
Refinement procedure
| Resolution | 37.020 - 1.450 |
| R-factor | 0.1202 |
| Rwork | 0.119 |
| R-free | 0.14600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | inhouse |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.114 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((dev_3304: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.020 | 1.502 |
| High resolution limit [Å] | 1.450 | 1.450 |
| Rmerge | 0.049 | 0.250 |
| Rmeas | 0.058 | 0.310 |
| Rpim | 0.031 | 0.170 |
| Number of reflections | 72308 | 7205 |
| <I/σ(I)> | 15.5 | 5.32 |
| Completeness [%] | 99.4 | 99.71 |
| Redundancy | 3.3 | 3 |
| CC(1/2) | 1.000 | 0.980 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 277 | 0.1M amino acid stock (0.2M L-Na-Glutamate; 0.2M Alananine (racemic); 0.2M Glycine; 0.2M Lysine HCL (racemic); 0.2M Serine (racemic), 0.1M Imidazole; MES monohydrate (acid) pH 6.5, 50% v/v precipitant mix (25% v/v MPD; 25% PEG 1000; 25% PEG 3350) Morpheus condition H4 |
