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. 2015 Jun 11;290(32):19423–19432. doi: 10.1074/jbc.M115.653220

TABLE 1.

Data collection and structure refinement statistics of C3cer-RhoA complexes

apo-C3cer-RhoA(GTP) NADH-C3cer-RhoA(GTP) NADH-C3cer-RhoA(GDP)
Data collection
    group P32 P32 P32
    Cell dimensions
        a, b, c (Å) 50.75, 50.75, 135.87 50.42, 50.42, 136.67 50.48, 50.48, 136.67
        α, β, γ (°) 90.0, 90.0, 120.0 90.0, 90.0, 120.0 90.0, 90.0, 120.0
    X-ray source PF BL-5A Rigaku MicroMax-007 HF PF-AR NW-12A
    Wavelength (Å) 1.00 1.54 1.00
    Resolution range (Å) 50.00–1.80 (1.86–1.80) 50.00–2.50 (2.59–2.50) 50.00–2.50 (2.59–2.50)
    Observed reflections 205,280 73,141 63,158
    Rmeasa 0.074 (0.859) 0.090 (0.912) 0.127 (1.336)
    Rpimb 0.031 (0.367) 0.038 (0.428) 0.059 (0.628)
    CC½c 0.998 (0.823) 0.998 (0.703) 0.994 (0.449)
    II (%) 21.4 (2.2) 21.0 (2.6) 17.4 (2.0)
    Completeness (%) 100.0 (100.0) 99.9 (99.9) 99.6 (100.0)
    Redundancy 5.7 (5.4) 5.5 (4.4) 4.7 (4.4)

Refinement
    Resolution (Å) 45.29-1.80 45.56-2.50 45.56-2.50
    Rwork/Rfree (%)d 17.7 / 22.3 19.6 / 25.4 21.1 / 24.6
    Overall B-factors (Å2)e 32.8 49.7 45.9
    r.m.s.d.
        Bond lengths (Å) 0.008 0.010 0.020
        Bond angles (°) 1.34 1.25 1.74
    Ramachandran plot
        Favored regions (%) 91.2 89.4 93.5
        Allowed regions (%) 8.8 10.6 6.5
        Outliers (%) 0.0 0.0 0.0
    PDB ID 4XSG 4XSH 5BWM

a Rmeas = Σhkl{N(hkl)/[N(hkl) − 1]}1/2Σi|Ii(hkl) − 〈I(hkl)〉|/ΣhklΣiIi(hkl), where Ii(hkl) are the observed intensities.

b Rpim = Σhkl{1/[N(hkl) − 1]}1/2Σi|Ii(hkl) − 〈I(hkl)〉|/ΣhklΣiIi(hkl), where Ii(hkl) are the observed intensities, 〈I(hkl)〉 is the average intensity, and N(hkl) is the multiplicity of reflection hkl.

c CC½ = percentage of correlation between intensities from random half-data sets. CC½ is calculated according to the formula found in Ref. 54.

d Rwork = ΣhklFobs | − |Fcalc‖/Σhkl|Fobs|. Rfree is the cross-validation R-factor for the test set (5%) of reflections omitted from model refinement.

e Obtained by TLS refinement in Refmac5 of CCP4i.