3KGQ
Carboxypeptidase A liganded to an organic small-molecule: conformational changes
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | EMBL/DESY, HAMBURG BEAMLINE X11 |
Synchrotron site | EMBL/DESY, HAMBURG |
Beamline | X11 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2009-07-31 |
Detector | MAR555 FLAT PANEL |
Wavelength(s) | 0.8150 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 40.604, 57.006, 60.604 |
Unit cell angles | 90.00, 102.04, 90.00 |
Refinement procedure
Resolution | 20.240 - 1.700 |
R-factor | 0.18 |
Rwork | 0.180 |
R-free | 0.20400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2ctb |
RMSD bond length | 0.008 |
RMSD bond angle | 1.042 |
Data reduction software | AUTOMAR |
Data scaling software | SCALA (3.2.25) |
Phasing software | PHASER |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.673 | 1.790 |
High resolution limit [Å] | 1.698 | 1.700 |
Rmerge | 0.078 | 0.280 |
Total number of observations | 13159 | |
Number of reflections | 29594 | |
<I/σ(I)> | 18.1 | 2 |
Completeness [%] | 99.6 | 99.8 |
Redundancy | 2.9 | 3.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 289 | 20% PEG 3350, 0.2M NH4Cl, 0.02M Tris, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 289K |