4KQQ
CRYSTAL STRUCTURE OF PENICILLIN-BINDING PROTEIN 3 FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WITH (5S)-Penicilloic Acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2011-02-09 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97880 |
| Spacegroup name | P 1 |
| Unit cell lengths | 56.931, 74.168, 82.121 |
| Unit cell angles | 71.60, 86.05, 85.85 |
Refinement procedure
| Resolution | 46.980 - 2.100 |
| R-factor | 0.20568 |
| Rwork | 0.204 |
| R-free | 0.24612 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ocl |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.147 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.190 |
| High resolution limit [Å] | 2.100 | 2.110 |
| Rmerge | 0.085 | 0.345 |
| Number of reflections | 66325 | |
| <I/σ(I)> | 7.7 | 1.5 |
| Completeness [%] | 90.6 | 83.4 |
| Redundancy | 1.5 | 1.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 2.5 M NaCl; 0.1 M imidazole , pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
