5LQU
Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-04-03 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.007500 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 56.154, 61.571, 130.941 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.850 - 1.800 |
R-factor | 0.1646 |
Rwork | 0.163 |
R-free | 0.20520 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0088) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 44.850 | 44.850 | 1.850 |
High resolution limit [Å] | 1.800 | 8.050 | 1.800 |
Rmerge | 0.102 | 0.033 | 0.660 |
Number of reflections | 42837 | ||
<I/σ(I)> | 14.28 | 32.92 | 2.9 |
Completeness [%] | 99.7 | 97.2 | 98.2 |
Redundancy | 7.07 | ||
CC(1/2) | 0.998 | 0.999 | 0.780 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 9 | 295 | AMMONIUM SULPHATE, CHES, PH 9 |