2X1D
The crystal structure of mature acyl coenzyme A:isopenicillin N acyltransferase from Penicillium chrysogenum
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-1 |
| Synchrotron site | ESRF |
| Beamline | ID14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2004-02-14 |
| Detector | ADSC CCD |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 198.711, 68.219, 146.964 |
| Unit cell angles | 90.00, 128.64, 90.00 |
Refinement procedure
| Resolution | 34.100 - 1.640 |
| R-factor | 0.18083 |
| Rwork | 0.179 |
| R-free | 0.20703 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2x1c |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.255 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 1.680 |
| High resolution limit [Å] | 1.640 | 1.640 |
| Rmerge | 0.040 | 0.350 |
| Number of reflections | 187993 | |
| <I/σ(I)> | 19.7 | 2.1 |
| Completeness [%] | 98.2 | 99.2 |
| Redundancy | 2.4 | 1.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7 | 1.95 M NA/KPO4 BUFFER, PH 6.9, 25MM NAOAC |
