5ZY6
catechol methyltransferase spCOMT
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL19U1 |
Synchrotron site | SSRF |
Beamline | BL19U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-11-20 |
Detector | DECTRIS PILATUS3 X 1M |
Wavelength(s) | 0.97853 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 71.265, 78.858, 102.781 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.813 - 2.099 |
R-factor | 0.1879 |
Rwork | 0.185 |
R-free | 0.23420 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4pyj |
RMSD bond length | 0.008 |
RMSD bond angle | 1.090 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.140 |
High resolution limit [Å] | 2.099 | 2.100 |
Rmerge | 0.055 | 0.253 |
Number of reflections | 34385 | 1668 |
<I/σ(I)> | 35 | 9 |
Completeness [%] | 99.4 | 99.4 |
Redundancy | 7.3 | 7.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277 | 21% PEG4000, 0.1% MES pH5.6, (NH4)2SO4 |