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. 2004 Nov 15;101(47):16431–16436. doi: 10.1073/pnas.0407371101

Table 1. Data collection and refinement statistics.

Se-SAD/sulfate 3OHAA DHHA YddE (E. coli)
Data collection
    Wavelength,* Å 0.934/E-ID14/1 1.001/E-ID14/4 1.542/Rotating anode 0.9793/N-X4A
    Resolution, Å 30.0-1.7 (1.8-1.7)† 20.0-1.35 (1.45-1.35)† 20.0-1.88 (1.98-1.88)† 20.0-2.3 (2.38-2.3)†
    Space group P3221 P21212 P21212 C2221
    Cell constants, Å a = b = 56.3, c = 156.4 a = 92.9, b = 100.1, c = 57.1 a = 92.8, b = 99.8, c = 57.4 a = 125.0, b = 130.6, c = 48.6
    Cell angles, ° α = β = 90, γ = 120 α = β = γ = 90 α = β = γ = 90 α = β = γ = 90
    Average redundancy 20.6 (15.3)† 4.0 (3.7)† 4.9 (4.9)† 4.3 (27)†
    I/σ 27.4 (9.8)† 11.3 (3.1)† 14.0 (5.4)† 12.6 (3.0)†
    Completeness, % 98.2 (91.1)† 99.7 (99.3)† 97.8 (95.7)† 89.5 (85.6)†
    Anom. completeness‡ % 98.3 (90.9)† — — 96 (86)†
    Rsym§ 7.5 (26.8)† 6.8 (41.5)† 7.5 (28.4)† 7.5 (24.7)†
    Wilson B factor, Å2 22 20 24 38
Refinement
    Resolution, Å 20.0-1.35 (1.74-1.70)† 20.0-1.35 (1.39-1.35)† 20.0-1.88 (1.93-1.88)† 20.0-2.3 (2.44-2.30)
    R 13.0 (14.9)† 11.8 (22.2)† 15.0 (20.8)† 21.8 (27.1)†
    Rfree∥ 15.3 (17.3)† 15.0 (24.2)† 19.7 (24.1)† 26.0 (31.7)†
    Rmsd bonds, Å/angles, ° 0.025/1.562 0.026/2.058 0.025/1.885 0.007/1.4
    B-factor deviation bonds/angles, Å2
        Main chain 1.0/1.8 2.3/3.0 1.2/2.0 1.3/2.1
        Side chain 3.2/5.0 4.2/5.9 3.2/5.0 1.9/2.5
    Residues in Ramachandran core,** % 93 92 91 87
    Protein atoms 2,156 4,468 4,443 2,379
    Solvent atoms 331 679 373 25
    Ligand atoms 16 36 22 144
    Average B factor, Å2 14 12 17 34
    PDB accession code 1U1V 1U1W 1U1X 1SDJ
*

Radiation source: E, European Synchrotron Radiation Facility (Grenoble, France); N, National Synchrotron Light Source (Brookhaven, NY).

†

Values for the highest shell are shown in parentheses.

‡

Completeness calculations treat Friedel-pairs as separate observations.

§

Rsym = ΣΣ I (h)j — 〈I(h)〉/ΣΣ I(h)j where I(h)j is the measured diffraction intensity and the summation includes all observations.

R is the R factor = (Σ|FO| — Σ|FC|)/Σ|FO|.

∥

Rfree is the R factor calculated by using 5% of the data that were excluded from the refinement.

**

Ramachandran core refers to the most favored regions in the ϕ/ψ Ramachandran plot.