Table 2 XFEL data processing and refinement statistics of F87A/F393H of P450BM3

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

 

Oxidised

Reduced

Oxygen-bound

Data collection

     Beamline

SACLA BL2 EH3

SACLA BL2 EH3

SACLA BL2 EH3

    No. of mesh loops

32

41

96

    Data collection time (h)

4.1

5.6

13.4

    No. of hits

18,419

21,740

51,118

    No. of indexed

11,660

14,685

34,941

    Space group

P 212121

P 212121

P 212121

    Cell dimensions

    a, b, c (Å)

58.90, 128.44, 149.05

58.86, 128.49, 149.51

58.83, 128.48, 149.41

    Resolution (Å)

10.00–1.85 (1.87–1.85)

10.00–1.60 (1.61–1.60)

10.00–1.50 (1.51–1.50)

    CC1/2

0.972 (0.608)

0.956 (0.421)

0.982 (0.551)

    I / σI

6.53 (1.95)

4.88 (1.35)

7.01 (1.70)

    Completeness (%)

100.00 (100.00)

100.00 (100.00)

100.00 (100.00)

    Redundancy

92.2 (34.1)

93.9 (23.6)

198.5 (21.9)

Refinement

    Resolution (Å)

10.00–1.85

10.00–1.60

10.00–1.50

    No. reflections

96,521

149,188

180,526

    Rwork/Rfree

0.186 / 0.220

0.184 / 0.214

0.178 / 0.206

    No. atoms

        Protein

7354

7350

7387

        Ligand/ion

172

188

188

        Water

500

783

827

    B-factors (Å2)

        Protein

40.8

40.4

38.3

        Ligand/ion

37.7

37.0

36.3

        Water

42.8

46.6

46.0

    R.m.s. deviations

        Bond lengths (Å)

0.008

0.007

0.007

        Bond angles (°)

1.066

0.978

1.000

    DPI (Å)

0.121

0.078

0.063

    PDB code

8YAZ

8YB1

8YB3

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