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 |
