6ZAO
Isopenicillin N synthase structure in complex with Fe and IPN exposed to dioxygen.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 298 |
| Detector technology | PIXEL |
| Collection date | 2018-07-14 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9159 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 41.010, 74.530, 101.110 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 31.849 - 1.660 |
| R-factor | 0.1792 |
| Rwork | 0.177 |
| R-free | 0.21750 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1blz |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.757 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 33.700 | 33.700 | 1.700 |
| High resolution limit [Å] | 1.660 | 7.420 | 1.660 |
| Rmerge | 0.208 | 0.044 | 2.858 |
| Rmeas | 0.217 | 0.046 | 2.969 |
| Rpim | 0.060 | 0.013 | 0.798 |
| Total number of observations | 484635 | ||
| Number of reflections | 37503 | 499 | 2760 |
| <I/σ(I)> | 9.2 | 36.9 | 1 |
| Completeness [%] | 100.0 | 98.9 | 100 |
| Redundancy | 12.9 | 11.6 | 13.6 |
| CC(1/2) | 0.998 | 0.999 | 0.593 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 8.5 | 298 | 1.7 M Li2SO4, 0.1 M TRIS pH8.5 |
