2XFS
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 ID14-2 |
| Synchrotron site | ESRF |
| Beamline | ID14-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-01-29 |
| Detector | ADSC QUANTUM 4 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 61.593, 100.589, 81.241 |
| Unit cell angles | 90.00, 93.77, 90.00 |
Refinement procedure
| Resolution | 81.100 - 1.800 |
| R-factor | 0.216 |
| Rwork | 0.214 |
| R-free | 0.26100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2xep |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.888 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.0) |
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 | 0.430 |
| Number of reflections | 89838 | |
| Completeness [%] | 98.3 | 98.4 |
| Redundancy | 4.2 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8 | 13%(W/V) PEG 4000,0.1M NAAC, 0.1M NACL,10%(W/V) GLYCEROL,0.1M TRIS/HCL PH 8 |
