Table 1 The bond length of X-ray, XFEL, DFT after 10 fs and after 50 fs ab-initio molecular dynamics simulation.

From: Radiation Damage in XFEL: Case study from the oxygen-evolving complex of Photosystem II

 

a) Measurements

b) Simulation

X-ray

XFEL

DFT

10 fs

50 fs

Mn4-O5

2.5

2.32

1.88

1.92

2.34

Mn3-O5

2.4

2.17

1.87

1.89

2.01

Ca-O5

2.7

2.59

2.47

2.47

2.53

Mn4-Mn3

3.0

2.86

2.80

2.81

2.94

Mn2-Mn3

2.9

2.70

2.89

2.90

3.08

Mn1-Mn2

2.8

2.67

2.88

2.88

3.06

Mn1-Mn3

3.3

3.24

3.20

3.20

3.34

  1. All distances are measured in Angstrom. The bold values have a large deviation from the XFEL structure. X-ray8 represents the distances measured based on the synchrotron source at 1.90 Å and XFEL20 for the free electron laser source at 1.95 Å.
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