5P94
humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[[3-[(1H-indazol-5-ylamino)methyl]phenyl]methyl]benzamide 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 | 2009-11-20 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.999900 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.967, 54.237, 80.648 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.320 - 1.200 |
R-factor | 0.1311 |
Rwork | 0.130 |
R-free | 0.15680 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.016 |
RMSD bond angle | 1.754 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0041) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 40.320 | 40.320 | 1.230 |
High resolution limit [Å] | 1.200 | 5.370 | 1.200 |
Rmerge | 0.055 | 0.030 | 0.412 |
Rmeas | 0.061 | 0.034 | 0.472 |
Total number of observations | 334657 | ||
Number of reflections | 68073 | 807 | 4671 |
<I/σ(I)> | 16.22 | 34.3 | 3.45 |
Completeness [%] | 98.2 | 89.8 | 92.2 |
Redundancy | 4.92 | ||
CC(1/2) | 0.999 | 0.999 | 0.845 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 9 | 295 | AMMONIUM SULPHATE, CHES, PH 9 |