1GK9
Crystal structures of penicillin acylase enzyme-substrate complexes: Structural insights into the catalytic mechanism
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | EMBL/DESY, HAMBURG BEAMLINE BW7B |
| Synchrotron site | EMBL/DESY, HAMBURG |
| Beamline | BW7B |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Detector | MAR scanner 300 mm plate |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 51.300, 131.600, 63.900 |
| Unit cell angles | 90.00, 105.90, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.300 |
| R-factor | 0.148 * |
| Rwork | 0.148 |
| R-free | 0.16900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1pnk |
| RMSD bond length | 0.014 * |
| RMSD bond angle | 0.027 * |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.310 |
| High resolution limit [Å] | 1.300 | 1.300 |
| Rmerge | 0.075 | 0.244 |
| Total number of observations | 651295 * | |
| Number of reflections | 190229 | |
| <I/σ(I)> | 20.5 | 3.4 |
| Completeness [%] | 95.5 | 97.1 * |
| Redundancy | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion, hanging drop * | 7.2 * | 291 * | McVey, C.E., (1997) Acta Crystallog., D53, 777. * |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 10 (mg/ml) | |
| 2 | 1 | drop | MOPS | 50 (mM) | pH7.2 |
| 3 | 1 | reservoir | MOPS | 50 (mM) | pH7.2 |
| 4 | 1 | reservoir | PEG2000 MME | 10-12 (%) | |
| 5 | 1 | reservoir | ethylene glycol | 20-25 (%) |
