2WO7
Isopenicillin N synthase with substrate analogue L,L,D-ACd2Ab (unexposed)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SRS BEAMLINE PX14.1 |
| Synchrotron site | SRS |
| Beamline | PX14.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-02-23 |
| Detector | ADSC CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 41.484, 75.935, 101.016 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 60.750 - 2.500 |
| R-factor | 0.18888 |
| Rwork | 0.186 |
| R-free | 0.25684 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1bk0 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.432 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.5.0066) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.500 | 2.640 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.210 | 0.600 |
| Number of reflections | 11384 | |
| <I/σ(I)> | 8.4 | 2.5 |
| Completeness [%] | 98.8 | 98.8 |
| Redundancy | 4.4 | 4.2 |
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, 2.6MG/ML TRIPEPTIDE, 25MG/ML IPNS |
