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 |