6Q9N
Crystal structure of PBP2a from MRSA in complex with piperacillin and quinazolinone
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALBA BEAMLINE XALOC |
Synchrotron site | ALBA |
Beamline | XALOC |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-02-01 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.979257 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 81.170, 102.876, 187.367 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.550 - 2.500 |
R-factor | 0.22449 |
Rwork | 0.221 |
R-free | 0.28550 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3zg0 |
RMSD bond length | 0.003 |
RMSD bond angle | 1.282 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.550 | 2.580 |
High resolution limit [Å] | 2.500 | 2.500 |
Rpim | 0.032 | 0.490 |
Number of reflections | 55031 | |
<I/σ(I)> | 15.9 | |
Completeness [%] | 99.8 | |
Redundancy | 13.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291.15 | PEG 1000, sodium chloride, HEPES, cadmium chloride |