2JB4
Isopenicillin N synthase with a 2-thiabicycloheptan-6-one product analogue
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 | 2003-04-07 |
| Detector | ADSC CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 46.677, 71.273, 100.906 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 57.740 - 1.300 |
| R-factor | 0.154 |
| Rwork | 0.153 |
| R-free | 0.17600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1bk0 |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.820 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | REFMAC (RIGID-BODY REFINEMENT) |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.900 | 1.370 |
| High resolution limit [Å] | 1.300 | 1.300 |
| Rmerge | 0.080 | 0.450 |
| Number of reflections | 80123 | |
| <I/σ(I)> | 12.8 | 2.1 |
| Completeness [%] | 96.3 | 78.4 |
| Redundancy | 4.7 | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.5 | 1.0M LITHIUM SULPHATE, 76MM TRIS/HCL, PH 8.5, 2.0MM FERROUS SULPHATE, 6.8 MM SUBSTRATE, 25MG/ML IPNS |
