8PYA
Isopenicillin N synthase in complex with Fe, O2, ACdV or thioaldehyde after 4s 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 | 41.701, 75.179, 101.711 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 22.480 - 1.500 |
R-factor | 0.1818 |
Rwork | 0.181 |
R-free | 0.20690 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.014 |
RMSD bond angle | 1.064 |
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] | 22.480 | 1.530 |
High resolution limit [Å] | 1.500 | 1.500 |
Number of reflections | 52007 | 2527 |
<I/σ(I)> | 5.986 | 0.578 |
Completeness [%] | 99.9 | 99.61 |
Redundancy | 161.62 | 12.63 |
CC(1/2) | 0.996 | 0.353 |
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 |