1K5S
PENICILLIN ACYLASE, MUTANT COMPLEXED WITH PPA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | ENRAF-NONIUS FR591 |
| Temperature [K] | 120 |
| Detector technology | IMAGE PLATE |
| Collection date | 2000-01-01 |
| Detector | MAC Science DIP-2020 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 |
| Unit cell lengths | 50.820, 64.360, 64.750 |
| Unit cell angles | 72.89, 74.01, 73.55 |
Refinement procedure
| Resolution | 30.000 - 2.430 |
| R-factor | 0.194 |
| Rwork | 0.173 |
| R-free | 0.23300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1pnk |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.131 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.470 |
| High resolution limit [Å] | 2.430 | 2.430 |
| Rmerge | 0.037 * | 0.066 * |
| Total number of observations | 58181 * | |
| Number of reflections | 26632 | |
| <I/σ(I)> | 21.1 | 10.9 |
| Completeness [%] | 96.2 | 95.7 |
| Redundancy | 2.185 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 4 * | MOPS BUFFER, PEG MME 2K, PPA, pH 7.20, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 4-10 (mg/ml) | |
| 2 | 1 | drop | MOPS | 50 (mM) | pH7.2 |
| 3 | 1 | reservoir | MOPS | 50 (mM) | pH7.2 |
| 4 | 1 | reservoir | PEG2000 MME | 12-20 (%(w/v)) |
