3RXW
KPC-2 carbapenemase in complex with PSR3-226
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-D |
Synchrotron site | APS |
Beamline | 23-ID-D |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-07-25 |
Detector | MARMOSAIC 300 mm CCD |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.051, 66.288, 71.776 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.150 - 1.260 |
R-factor | 0.15666 |
Rwork | 0.156 |
R-free | 0.17139 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3c5a |
RMSD bond length | 0.010 |
RMSD bond angle | 1.360 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.310 |
High resolution limit [Å] | 1.260 | 1.260 |
Rmerge | 0.073 | 0.272 |
Number of reflections | 62504 | |
<I/σ(I)> | 23.07 | 3.4 |
Completeness [%] | 97.9 | 82.5 |
Redundancy | 6.7 | 2.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4 | 293 | 20% PEG6000, 100 mM potassium thiocyanate, 100 mM citrate, pH 4.0, VAPOR DIFFUSION, SITTING DROP, temperature 293.0K |