4DE1
CTX-M-9 class A beta-lactamase complexed with compound 18
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-B |
Synchrotron site | APS |
Beamline | 23-ID-B |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-02-26 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.67019 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.166, 106.567, 47.825 |
Unit cell angles | 90.00, 101.86, 90.00 |
Refinement procedure
Resolution | 50.000 - 1.260 |
R-factor | 0.1253 |
Rwork | 0.123 |
R-free | 0.16290 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3g35 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.437 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | REFMAC (5.5.0109) |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.280 |
High resolution limit [Å] | 1.260 | 3.420 | 1.260 |
Rmerge | 0.042 | 0.027 | 0.345 |
Number of reflections | 118432 | ||
<I/σ(I)> | 21.2 | ||
Completeness [%] | 99.4 | 96.4 | 99.7 |
Redundancy | 3.7 | 3.6 | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 292 | Potassium Phosphate, pH 8.5, vapor diffusion, hanging drop, temperature 292K |