Table 1.

Crystallographic Data for PMC-2

DataNative C2SeMet C2Native P212121
Wavelength (Å)1.03320.97930 (W1)1.54
0.97943 (W2)
0.95370 (W3)
Resolution (Å)20–2.750–2.820–2.5
Space groupC2C2P212121
Cell dimensions (Å)a = 210.85a = 211.56a = 25.46
b = 85.71b = 85.92b = 54.53
c = 96.86c = 96.97c = 79.15
β = 100.60β = 100.59
Asymmetric unit14 molecules14 molecules1 molecule
Total observations103,23863,398 (W1)11,023
61,781 (W2)
62,337 (W3)
Unique reflections40,54833,670 (W1)3,847
29,699 (W2)
30,875 (W3)
Completeness (%)88.4 (69.6)80.6 (48.2)94.8 (90.4)
74.1 (35.9)
77.1 (43.6)
Rsymab5.5 (11.4)5.3 (11.6)3.0 (7.4)
5.9 (13.6)
5.7 (10.6)
Refinement
    Resolution (Å)10–2.710–2.5
    Number of reflections (>2σ)34,671 (75.6%)3,837 (94.5%)
    Rcrystc21.219.3
    Rfreed24.623.2
    rmsd bonds (Å)0.0140.016
    rmsd angles (°)3.1853.82
Number of atoms
    Protein10,038718
    Water064
  • a Numbers in parentheses refer to the highest-resolution shell.

  • b Rsym = ΣIh – <Ih>|/ΣIh, where <Ih> is the average intensity over symmetry equivalent reflections.

  • c Rcryst = Σ|Fobs – Fcalc|/ΣFobs, where summation is over the data used for refinement.

  • d Rfree was calculated as for Rcryst using 5% of the data that was excluded from refinement.