5LSA
human catechol O-methyltransferase in complex with SAM and DNC at 1.50A
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-03-03 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.999900 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 43.021, 61.311, 44.773 |
Unit cell angles | 90.00, 118.30, 90.00 |
Refinement procedure
Resolution | 37.880 - 1.500 |
R-factor | 0.1694 |
Rwork | 0.167 |
R-free | 0.20960 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.018 |
RMSD bond angle | 1.653 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0057) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 37.880 | 37.880 | 1.540 |
High resolution limit [Å] | 1.500 | 6.710 | 1.500 |
Rmerge | 0.092 | 0.033 | 0.674 |
Rmeas | 0.109 | 0.039 | 0.863 |
Total number of observations | 111776 | ||
Number of reflections | 32181 | 394 | 1947 |
<I/σ(I)> | 8.53 | 25.66 | 1.26 |
Completeness [%] | 97.6 | 97.3 | 80.3 |
Redundancy | 3.47 | ||
CC(1/2) | 0.997 | 0.999 | 0.597 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 9 | 295 | AMMONIUM SULPHATE, CHES, PH 9 |