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 |
