5LQR
Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-(6-ethylpurin-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 | 2009-05-25 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.000000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 50.746, 56.552, 78.056 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.940 - 1.500 |
R-factor | 0.144 |
Rwork | 0.143 |
R-free | 0.16870 |
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] | 30.940 | 30.940 | 1.540 |
High resolution limit [Å] | 1.500 | 6.710 | 1.500 |
Rmerge | 0.119 | 0.153 | 0.229 |
Number of reflections | 35950 | ||
<I/σ(I)> | 21.79 | 28.9 | 7.72 |
Completeness [%] | 98.0 | 80.1 | 87.6 |
Redundancy | 6.1 | ||
CC(1/2) | 0.993 | 0.923 | 0.917 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 9 | 295 | AMMONIUM SULPHATE, CHES, PH 9 |