5P9C
rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)benzamide at 1.70A
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 | 2009-09-25 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.978200 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.887, 53.926, 81.300 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.940 - 1.700 |
R-factor | 0.2207 |
Rwork | 0.218 |
R-free | 0.27040 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.010 |
RMSD bond angle | 1.000 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | BUSTER (2.9.2) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 44.940 | 44.940 | 1.740 |
High resolution limit [Å] | 1.700 | 7.600 | 1.700 |
Rmerge | 0.121 | 0.038 | 0.730 |
Rmeas | 0.131 | 0.042 | 0.817 |
Total number of observations | 168836 | ||
Number of reflections | 24408 | 337 | 1743 |
<I/σ(I)> | 12.88 | 33.86 | 1.93 |
Completeness [%] | 98.2 | 98.5 | 96.4 |
Redundancy | 6.92 | ||
CC(1/2) | 0.997 | 0.998 | 0.719 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 9 | 295 | AMMONIUM SULPHATE, CHES, PH 9 |