5P8X
humanized rat catechol O-methyltransferase in complex with N-[2-[5-(1H-benzimidazol-5-yl)-4H-1,2,4-triazol-3-yl]ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.31A
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 | 2010-03-28 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 50.178, 54.172, 80.557 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.280 - 1.310 |
R-factor | 0.1309 |
Rwork | 0.130 |
R-free | 0.15560 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.017 |
RMSD bond angle | 1.762 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0062) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 40.280 | 40.280 | 1.350 |
High resolution limit [Å] | 1.310 | 5.860 | 1.310 |
Rmerge | 0.050 | 0.029 | 0.706 |
Rmeas | 0.057 | 0.033 | 0.838 |
Total number of observations | 220389 | ||
Number of reflections | 52195 | 668 | 3135 |
<I/σ(I)> | 13.4 | 34.81 | 1.58 |
Completeness [%] | 97.6 | 94.9 | 80.2 |
Redundancy | 4.22 | ||
CC(1/2) | 0.999 | 0.999 | 0.583 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 9 | 295 | AMMONIUM SULPHATE, CHES, PH 9 |