5P99
rat catechol O-methyltransferase in complex with N-[2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.20A
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 | 2009-06-22 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.999900 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.992, 53.941, 80.798 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.510 - 1.200 |
R-factor | 0.147 |
Rwork | 0.146 |
R-free | 0.17700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | INHOUSE MODEL |
RMSD bond length | 0.021 |
RMSD bond angle | 1.905 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0088) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.510 | 1.230 |
High resolution limit [Å] | 1.200 | 1.200 |
Rmerge | 0.065 | 0.946 |
Number of reflections | 67120 | |
<I/σ(I)> | 9.92 | 1.27 |
Completeness [%] | 97.5 | 85.5 |
Redundancy | 3.55 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 9 | 295 | AMMONIUM SULPHATE, CHES, PH 9 |