2VBB
Isopenicillin N synthase with substrate analogue ACOMP (35minutes oxygen exposure)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SRS BEAMLINE PX14.2 |
| Synchrotron site | SRS |
| Beamline | PX14.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-06-21 |
| Detector | ADSC CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 46.655, 71.041, 100.763 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 58.030 - 1.400 |
| R-factor | 0.152 |
| Rwork | 0.151 |
| R-free | 0.17200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1bk0 |
| RMSD bond length | 0.032 |
| RMSD bond angle | 2.557 |
| 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] | 27.220 | 1.480 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.070 | 0.500 |
| Number of reflections | 66244 | |
| <I/σ(I)> | 17 | 2.9 |
| Completeness [%] | 99.3 | 95.1 |
| Redundancy | 6.6 | 4.5 |
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 |
