1L2S
X-ray crystal structure of AmpC beta-lactamase from E. coli in complex with a DOCK-predicted non-covalent inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 5ID-B |
| Synchrotron site | APS |
| Beamline | 5ID-B |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2001-12-19 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 118.670, 76.420, 97.900 |
| Unit cell angles | 90.00, 116.63, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.940 |
| Rwork | 0.173 |
| R-free | 0.20700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ke4 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 22.800 * |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.990 |
| High resolution limit [Å] | 1.940 | 1.940 |
| Rmerge | 0.055 | 0.315 |
| Total number of observations | 208148 * | |
| Number of reflections | 56580 | |
| <I/σ(I)> | 14.5 | 4.2 |
| Completeness [%] | 97.8 | 95.1 |
| Redundancy | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.7 | 23 * | used microseeding * |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | reservoir | potassium phosphate | 1.7 (M) | pH8.7 |
| 2 | 1 | drop | inhibitor | 1.2 (mM) | |
| 3 | 1 | drop | DMSO | 4 (%) | |
| 4 | 1 | drop | potassium phosphate | 1.7 (M) | pH8.7 |
