3DCQ
LECB (PA-LII) in complex with the synthetic ligand 2G0
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | EMBL/DESY, HAMBURG BEAMLINE X13 |
Synchrotron site | EMBL/DESY, HAMBURG |
Beamline | X13 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-10-26 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.801 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.320, 75.520, 99.030 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 1.800 |
R-factor | 0.178 |
Rwork | 0.176 |
R-free | 0.21080 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ovp |
RMSD bond length | 0.010 |
RMSD bond angle | 1.730 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | CNS (1.2) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 1.860 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.122 | 0.488 |
Number of reflections | 36055 | |
<I/σ(I)> | 14.73 | 4.53 |
Completeness [%] | 99.7 | 99.3 |
Redundancy | 6.4 | 6.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 30% PEG 8000, 150mM ammonium sulphate, VAPOR DIFFUSION, HANGING DROP, temperature 293K |