2XH9
Structural and mechanistic studies on a cephalosporin esterase from the clavulanic acid biosynthesis pathway
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM16 |
| Synchrotron site | ESRF |
| Beamline | BM16 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-04-28 |
| Detector | MARRESEARCH |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 61.514, 100.895, 81.355 |
| Unit cell angles | 90.00, 93.94, 90.00 |
Refinement procedure
| Resolution | 81.110 - 1.800 |
| R-factor | 0.19862 |
| Rwork | 0.197 |
| R-free | 0.22821 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2xep |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.768 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 81.100 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.100 | 0.250 |
| Number of reflections | 89909 | |
| Completeness [%] | 98.1 | 91.3 |
| Redundancy | 3.7 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8 | 13%(W/V) PEG4000,0.1M NAAC,0.1M NACL,10%(W/V) GLYCEROL,0.1M TRIS/HCL PH 8.0 |
