Table 3 X-ray data collection at synchrotron and refinement statistics of F87A/F393H of P450BM3

From: XFEL crystallography reveals catalytic cycle dynamics during non-native substrate oxidation by cytochrome P450BM3

 

Oxygen-bound (2 MGy X-ray)

Data collection

    Beamline

SPring-8 BL32XU

    No. of mesh loop

1

    No. of crystals

55

    Space group

P 212121

    Cell dimensions

    a, b, c (Å)

59.13, 129.34, 150.15

    Resolution (Å)

50–1.60 (1.70–1.60)

    CC1/2

98.7 (56.4)

    I / σI

8.9 (1.1)

    Completeness (%)

100.0 (100.0)

    Redundancy

19.5 (18.3)

Refinement

    Resolution (Å)

50–1.60

    No. reflections

147,863

    Rwork/Rfree

0.149 /0.200

    No. atoms

        Protein

7396

        Ligand/ion

184

        Water

880

    B-factors (Å2)

        Protein

21.4

        Ligand/ion

18.9

        Water

35.5

    R.m.s. deviations

        Bond lengths (Å)

0.006

        Bond angles (°)

0.818

    DPI (Å)

0.085

    PDB code

9KT5

  1. Values in parentheses are for highest-resolution shell. The diffraction precision index (DPI) was calculated using the online server (http://cluster.physics.iisc.ac.in/dpi/).
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