4DE0
CTX-M-9 class A beta-lactamase complexed with compound 16
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 | 45.192, 106.565, 47.669 |
Unit cell angles | 90.00, 101.72, 90.00 |
Refinement procedure
Resolution | 50.000 - 1.120 |
R-factor | 0.1355 |
Rwork | 0.134 |
R-free | 0.16640 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3g35 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.482 |
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 | 1.140 |
High resolution limit [Å] | 1.120 | 3.040 | 1.120 |
Rmerge | 0.057 | 0.033 | 0.486 |
Number of reflections | 158174 | ||
<I/σ(I)> | 14.7 | ||
Completeness [%] | 93.3 | 98.9 | 84 |
Redundancy | 3.6 | 3.8 | 3.5 |
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 |