6ZAP
Isopenicillin N synthase in complex with Fe, O2 and ACV under cryo conditions.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-07-14 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.91587 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 41.518, 74.460, 101.082 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 59.950 - 1.360 |
| R-factor | 0.1626 |
| Rwork | 0.161 |
| R-free | 0.19300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1blz |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.969 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.1) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 74.470 | 74.470 | 1.400 |
| High resolution limit [Å] | 1.360 | 6.080 | 1.360 |
| Rmerge | 0.159 | 0.044 | 2.381 |
| Rmeas | 0.166 | 0.045 | 2.478 |
| Rpim | 0.046 | 0.012 | 0.679 |
| Total number of observations | 871404 | 11136 | 64268 |
| Number of reflections | 68190 | 886 | 4979 |
| <I/σ(I)> | 9.6 | 36.9 | 1 |
| Completeness [%] | 100.0 | 100 | 99.9 |
| Redundancy | 12.8 | 12.6 | 12.9 |
| CC(1/2) | 0.999 | 0.999 | 0.526 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 8.5 | 298 | 1.7M Li2SO4, 0.1M TRIS pH8.5 |
