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 |