2VE1
Isopenicillin N synthase with substrate analogue AsMCOV (oxygen exposed 1min 20bar)
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 | 2005-05-10 |
| Detector | ADSC CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 41.672, 75.717, 101.910 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 60.750 - 2.200 |
| R-factor | 0.178 |
| Rwork | 0.175 |
| R-free | 0.24600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1bk0 |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.729 |
| 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] | 60.750 | 2.320 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.150 | 0.430 |
| Number of reflections | 16731 | |
| <I/σ(I)> | 11.4 | 3.8 |
| Completeness [%] | 98.5 | 94.4 |
| Redundancy | 5.9 | 5.3 |
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 |
