3HLP
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 | CCD |
| Collection date | 2007-06-29 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.8148 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 64.790, 59.933, 72.457 |
| Unit cell angles | 90.00, 99.47, 90.00 |
Refinement procedure
| Resolution | 29.970 - 1.600 |
| R-factor | 0.158 |
| Rwork | 0.158 |
| R-free | 0.18100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ctb |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.230 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.640 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.065 | 0.197 |
| Number of reflections | 72299 | |
| <I/σ(I)> | 9.1 | 2.1 |
| Completeness [%] | 99.9 | 99.4 |
| Redundancy | 6.1 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 291 | 6% PEG8000, 0.02M tris, pH8.0, VAPOR DIFFUSION, SITTING DROP, temperature 291K |
