3CG5
Crystal Structure of the Covalent Adduct Formed between TB B-lactamase and Clavulanate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X12C |
| Synchrotron site | NSLS |
| Beamline | X12C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-08-08 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.100 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.666, 67.655, 75.032 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.400 - 1.700 |
| R-factor | 0.18139 |
| Rwork | 0.180 |
| R-free | 0.21177 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2gdn |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.508 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.400 | 1.740 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.050 | 0.400 |
| Number of reflections | 27349 | |
| <I/σ(I)> | 18 | 2 |
| Completeness [%] | 96.0 | 88 |
| Redundancy | 3.3 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.1 | 298 | 0.1 M HEPES pH 7.5, 2 M NH4(H2)PO4, pH 4.1, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
