5FHQ
Crystal structure of (WT) Rat Catechol-O-Methyltransferase in complex with AdoMet and 3,5-dinitrocatechol (DNC)
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 | 2014-03-09 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.978 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 50.720, 50.720, 167.550 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 38.902 - 1.630 |
R-factor | 0.1562 |
Rwork | 0.155 |
R-free | 0.18790 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3nwe |
RMSD bond length | 0.014 |
RMSD bond angle | 1.425 |
Data reduction software | xia2 |
Data scaling software | xia2 |
Phasing software | PHASER |
Refinement software | PHENIX (dev_1977) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 38.902 | 1.688 |
High resolution limit [Å] | 1.630 | 1.630 |
Rmerge | 0.701 | |
Number of reflections | 31410 | |
<I/σ(I)> | 16.69 | 2.2 |
Completeness [%] | 93.0 | 97 |
Redundancy | 6.2 | 6.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 277 | 200 nL of protein with an equal volume of reservoir solution comprising (0.09 M [0.2 M sodium formate; 0.2 M ammonium acetate; 0.2 M sodium citrate tribasic dihydrate; 0.2 M sodium potassium tartrate tetrahydrate; 0.2 M sodium oxamate] 0.1 M Tris / Bicine pH 8.5, 50% [40% v/v PEG 500* MME; 20 % w/v PEG 20000] Morpheus HT96 condition G9) |