6AW5
1.90A resolution structure of catechol O-methyltransferase (COMT) L136M (hexagonal form) from Nannospalax galili
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-10-28 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.00000 |
Spacegroup name | P 62 |
Unit cell lengths | 95.186, 95.186, 75.172 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 36.141 - 1.900 |
R-factor | 0.1642 |
Rwork | 0.163 |
R-free | 0.19190 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2zlb |
RMSD bond length | 0.011 |
RMSD bond angle | 1.031 |
Data scaling software | Aimless (0.5.15) |
Phasing software | PHASER (2.5.7) |
Refinement software | PHENIX ((dev_2510: ???)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.590 | 47.590 | 1.940 |
High resolution limit [Å] | 1.900 | 9.110 | 1.900 |
Rmerge | 0.067 | 0.045 | 1.321 |
Total number of observations | 316128 | ||
Number of reflections | 30616 | ||
<I/σ(I)> | 18.2 | ||
Completeness [%] | 100.0 | 99.4 | 100 |
Redundancy | 10.3 | 10.2 | 9.8 |
CC(1/2) | 0.998 | 0.992 | 0.706 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4 | 293 | 20% (w/v) PEG 3350, 100 mM sodium citrate/citric acid , 200 mM sodium citrate |