6ZAN
Isopenicillin N synthase in complex with Fe, the oxygen surrogate NO and ACV.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-06-26 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.97933 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 41.236, 74.404, 101.114 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 59.928 - 1.350 |
| R-factor | 0.1671 |
| Rwork | 0.166 |
| R-free | 0.18800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1blz |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.866 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 74.450 | 74.450 | 1.390 |
| High resolution limit [Å] | 1.349 | 6.040 | 1.350 |
| Rmerge | 0.163 | 0.051 | 4.194 |
| Rmeas | 0.169 | 0.053 | 4.361 |
| Rpim | 0.047 | 0.015 | 1.189 |
| Number of reflections | 69251 | 899 | 5033 |
| <I/σ(I)> | 9.4 | 30.9 | 1.2 |
| Completeness [%] | 100.0 | 100 | 100 |
| Redundancy | 13.1 | 12.3 | 13 |
| CC(1/2) | 0.999 | 0.999 | 0.581 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 8.5 | 298 | 1.7 M Li2SO4, 0.1M TRIS pH8.5 |
