2X1E
The crystal structure of mature acyl coenzyme A:isopenicillin N acyltransferase from Penicillium chrysogenum in complex 6- aminopenicillanic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | EMBL/DESY, HAMBURG BEAMLINE BW7A |
Synchrotron site | EMBL/DESY, HAMBURG |
Beamline | BW7A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2006-02-25 |
Detector | MARRESEARCH |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 198.180, 68.380, 146.570 |
Unit cell angles | 90.00, 128.81, 90.00 |
Refinement procedure
Resolution | 33.630 - 2.000 |
R-factor | 0.17791 |
Rwork | 0.177 |
R-free | 0.20184 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2x1d |
RMSD bond length | 0.008 |
RMSD bond angle | 1.163 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 38.610 | 2.110 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.070 | 0.380 |
Number of reflections | 102192 | |
<I/σ(I)> | 15.29 | 3.8 |
Completeness [%] | 98.9 | 98.3 |
Redundancy | 3.77 | 3.75 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.9 | pH 6.9 |