8PY7
Isopenicillin N synthase in complex with Fe, ACdV and O2 after 1s 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] | 293 |
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 | 41.758, 75.376, 101.764 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 22.530 - 1.490 |
R-factor | 0.1511 |
Rwork | 0.150 |
R-free | 0.18050 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 0.989 |
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] | 22.530 | 1.520 |
High resolution limit [Å] | 1.490 | 1.490 |
Number of reflections | 53297 | 2612 |
<I/σ(I)> | 6.379 | 0.581 |
Completeness [%] | 100.0 | 99.85 |
Redundancy | 186.07 | 12.31 |
CC(1/2) | 0.997 | 0.329 |
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 |