5P9B
rat catechol O-methyltransferase in complex with N-[2-[[5-(4-fluorophenyl)-2,3-dihydroxybenzoyl]amino]ethyl]-6-hydroxypyrimidine-4-carboxamide at 1.45A
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 | 2009-06-15 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.000000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.940, 53.644, 80.503 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.640 - 1.450 |
R-factor | 0.1529 |
Rwork | 0.151 |
R-free | 0.18440 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.025 |
RMSD bond angle | 1.943 |
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] | 44.640 | 44.640 | 1.490 |
High resolution limit [Å] | 1.450 | 6.480 | 1.450 |
Rmerge | 0.113 | 0.039 | 0.942 |
Rmeas | 0.123 | 0.042 | 1.085 |
Total number of observations | 253778 | ||
Number of reflections | 37851 | 520 | 2176 |
<I/σ(I)> | 12.91 | 32.01 | 1.42 |
Completeness [%] | 96.8 | 99.2 | 77 |
Redundancy | 6.7 | ||
CC(1/2) | 0.997 | 0.998 | 0.480 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 9 | 295 | AMMONIUM SULPHATE, CHES, PH 9 |