5P9T
humanized rat catechol O-methyltransferase in complex with 6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one
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 | 2010-04-23 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.733, 54.549, 81.316 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.300 - 1.240 |
R-factor | 0.145 |
Rwork | 0.143 |
R-free | 0.18600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | INHOUSE MODEL |
RMSD bond length | 0.030 |
RMSD bond angle | 2.359 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0062) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.300 | 1.270 |
High resolution limit [Å] | 1.240 | 1.240 |
Rmerge | 0.060 | 0.745 |
Number of reflections | 61500 | |
<I/σ(I)> | 16.83 | 2.65 |
Completeness [%] | 97.1 | 80.5 |
Redundancy | 6.76 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 9 | 295 | AMMONIUM SULPHATE, CHES, PH 9 |