6ZAI
Room temperature XFEL Isopenicillin N synthase structure in complex with Fe, O2 and ACV after exposure to dioxygen for 1600ms.
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 | 2018-12-10 |
Detector | RAYONIX MX340-HS |
Wavelength(s) | 1.30454 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 41.918, 75.798, 101.848 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.269 - 1.550 |
R-factor | 0.1659 |
Rwork | 0.165 |
R-free | 0.18610 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1blz |
RMSD bond length | 0.009 |
RMSD bond angle | 0.924 |
Data reduction software | cctbx.xfel |
Data scaling software | cxi.merge |
Phasing software | PHASER |
Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.270 | 1.577 |
High resolution limit [Å] | 1.550 | 1.550 |
Number of reflections | 48052 | 2343 |
<I/σ(I)> | 32.663 | 0.855 |
Completeness [%] | 99.9 | 100 |
Redundancy | 78.04 | 24.1 |
CC(1/2) | 0.959 | 0.114 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | BATCH MODE | 8.5 | 298 | 1.7M Li2SO4, 0.1M TRIS pH8.5 |