4KQR
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 | 2012-07-15 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97870 |
| Spacegroup name | P 1 |
| Unit cell lengths | 57.199, 75.453, 83.218 |
| Unit cell angles | 70.77, 85.40, 85.06 |
Refinement procedure
| Resolution | 47.360 - 2.010 |
| R-factor | 0.18643 |
| Rwork | 0.185 |
| R-free | 0.20682 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4kqq |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.122 |
| 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 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.086 | 0.417 |
| Number of reflections | 83390 | |
| <I/σ(I)> | 10.7 | 2.1 |
| Completeness [%] | 96.0 | 92.3 |
| Redundancy | 3 | 2.5 |
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 |
