5P9N
humanized rat COMT in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[[3-[hydroxy-(1-methylindazol-5-yl)methyl]phenyl]methyl]benzamide at 1.17A
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 | 2010-06-24 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.966, 54.033, 80.720 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.900 - 1.170 |
R-factor | 0.141 |
Rwork | 0.139 |
R-free | 0.18000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | INHOUSE MODEL |
RMSD bond length | 0.021 |
RMSD bond angle | 1.838 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0077) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 44.900 | 1.200 |
High resolution limit [Å] | 1.170 | 1.170 |
Rmerge | 0.074 | 1.278 |
Number of reflections | 73568 | |
<I/σ(I)> | 12.1 | 1.1 |
Completeness [%] | 99.1 | 89.5 |
Redundancy | 6.22 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 9 | 295 | AMMONIUM SULPHATE, CHES, PH 9 |