2XF3
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 ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Collection date | 2005-07-08 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 61.588, 100.827, 81.233 |
| Unit cell angles | 90.00, 93.97, 90.00 |
Refinement procedure
| Resolution | 81.650 - 1.550 |
| R-factor | 0.18804 |
| Rwork | 0.187 |
| R-free | 0.20968 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2xep |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.587 |
| 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] | 35.000 | 1.610 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Rmerge | 0.080 | 0.250 |
| Number of reflections | 139836 | |
| Completeness [%] | 97.5 | 99.8 |
| Redundancy | 5.5 | 5.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8 | 13%(W/V) PEG 4000, 0.1M NAAC, 0.1M NACL, 10% GLYCEROL, 0.1M TRIS/HCL PH 8.0 |
