8PY8
Isopenicillin N synthase in complex with Fe, ACdV and O2 after 2s O2 exposure
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | FREE ELECTRON LASER |
Source details | SLAC LCLS BEAMLINE MFX |
Synchrotron site | SLAC LCLS |
Beamline | MFX |
Temperature [K] | 298 |
Detector technology | CCD |
Collection date | 2021-03-08 |
Detector | RAYONIX MX340-HS |
Wavelength(s) | 1.300289 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 41.721, 75.241, 101.732 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 22.490 - 1.460 |
R-factor | 0.1663 |
Rwork | 0.165 |
R-free | 0.19080 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 0.787 |
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] | 22.490 | 1.480 |
High resolution limit [Å] | 1.450 | 1.450 |
Number of reflections | 57610 | 2840 |
<I/σ(I)> | 4.7 | 0.11 |
Completeness [%] | 99.6 | 100 |
Redundancy | 153.09 | 55.54 |
CC(1/2) | 0.995 | 0.135 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | BATCH MODE | 8.5 | 298 | 1,7 M Li2SO4, 0.1 M Tris pH 8.5 |