2VAU
Isopenicillin N synthase with substrate analogue ACOMP (unexposed)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2005-04-17 |
| Detector | MARRESEARCH |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 46.697, 71.161, 100.912 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.410 - 1.800 |
| R-factor | 0.152 |
| Rwork | 0.151 |
| R-free | 0.19000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1bk0 |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.722 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 34.300 | 1.890 |
| High resolution limit [Å] | 1.800 | 1.790 |
| Rmerge | 0.100 | 0.270 |
| Number of reflections | 31926 | |
| <I/σ(I)> | 21 | 7.2 |
| Completeness [%] | 98.4 | 89 |
| Redundancy | 9 | 8.5 |
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, 2.6MG/ML TRIPEPTIDE, 25MG/ML IPNS |
