8PY5
Isopenicillin N synthase in complex with Fe and ACdV under anaerobic conditions
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | FREE ELECTRON LASER |
Source details | PAL-XFEL BEAMLINE NCI |
Synchrotron site | PAL-XFEL |
Beamline | NCI |
Temperature [K] | 298 |
Detector technology | CCD |
Collection date | 2019-10-15 |
Detector | RAYONIX MX225-HS |
Wavelength(s) | 1.318066 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 41.681, 75.325, 101.717 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 27.940 - 1.850 |
R-factor | 0.2159 |
Rwork | 0.213 |
R-free | 0.24570 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.003 |
RMSD bond angle | 0.543 |
Data reduction software | cctbx.xfel |
Data scaling software | cctbx.xfel.merge |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 27.940 | 1.880 |
High resolution limit [Å] | 1.850 | 1.850 |
Number of reflections | 28105 | 1381 |
<I/σ(I)> | 3.493 | 0.578 |
Completeness [%] | 100.0 | 100 |
Redundancy | 67.58 | 16.25 |
CC(1/2) | 0.964 | 0.100 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | BATCH MODE | 8.5 | 293 | 1.7 M Li2SO4, 0.1 M Tris pH 8.5 |