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 |