5PA1
rat catechol O-methyltransferase in complex with SAH and 6-(4-fluorophenyl)quinolin-8-ol
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 | 2009-07-14 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.999900 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 50.047, 54.205, 80.932 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 32.430 - 1.240 |
R-factor | 0.1492 |
Rwork | 0.147 |
R-free | 0.18240 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.022 |
RMSD bond angle | 2.036 |
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] | 32.430 | 32.430 | 1.270 |
High resolution limit [Å] | 1.240 | 5.550 | 1.240 |
Rmerge | 0.076 | 0.027 | 1.058 |
Rmeas | 0.088 | 0.031 | 1.233 |
Total number of observations | 245320 | ||
Number of reflections | 62737 | 747 | 4607 |
<I/σ(I)> | 10.2 | 30.78 | 1.35 |
Completeness [%] | 99.3 | 90.3 | 99.6 |
Redundancy | 3.91 | ||
CC(1/2) | 0.999 | 0.998 | 0.469 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 9 | 295 | AMMONIUM SULPHATE, CHES, PH 9 |