5P90
humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-5-pyrrolo[3,2-c]pyridin-1-ylpent-3-enyl]benzamide at 1.24A
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2010-02-13 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.830, 54.141, 81.199 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.050 - 1.240 |
R-factor | 0.1213 |
Rwork | 0.120 |
R-free | 0.14670 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.016 |
RMSD bond angle | 1.856 |
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] | 45.050 | 45.050 | 1.270 |
High resolution limit [Å] | 1.240 | 5.550 | 1.240 |
Rmerge | 0.039 | 0.020 | 0.298 |
Rmeas | 0.045 | 0.023 | 0.354 |
Total number of observations | 256091 | ||
Number of reflections | 61703 | 793 | 3804 |
<I/σ(I)> | 18.11 | 48.65 | 3.38 |
Completeness [%] | 97.9 | 96.7 | 82.6 |
Redundancy | 4.15 | ||
CC(1/2) | 0.999 | 0.999 | 0.899 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 9 | 295 | AMMONIUM SULPHATE, CHES, PH 9 |