5EE8
Crystal structure of S02030 boronic acid inhibitor complexed to SHV-1 beta-lactamase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL7-1 |
| Synchrotron site | SSRL |
| Beamline | BL7-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-08-11 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.1271 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.567, 55.185, 83.500 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 33.300 - 1.540 |
| R-factor | 0.1506 |
| Rwork | 0.149 |
| R-free | 0.17530 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2h5s |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.709 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.600 |
| High resolution limit [Å] | 1.540 | 3.320 | 1.540 |
| Rmerge | 0.070 | 0.027 | 0.420 |
| Rmeas | 0.081 | 0.031 | 0.492 |
| Rpim | 0.039 | 0.015 | 0.246 |
| Total number of observations | 122260 | ||
| Number of reflections | 33737 | ||
| <I/σ(I)> | 10.7 | ||
| Completeness [%] | 97.0 | 91.5 | 98.3 |
| Redundancy | 3.6 | 3.7 | 3.5 |
| CC(1/2) | 0.999 | 0.812 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 20-30% PEG 6000, 100mM Tris pH 7.5, 0.56mM cymal-6 |
