Table I. X-ray diffraction data collection and refinement statistics
Fab 023.102Fab 023.102 RAMFab 023.102 RGFab 023.102 RGPFab C05Fab C05 RAMFab KE5Fab KE5 AD-2S1
Data collection
 Space groupP212121P21C2C2C2C2P21P21
 Cell dimensions
  a, b, c (Å)66.0, 72.6, 94.273.8, 66.7, 109.3144.4, 66.9, 119.1143.9, 66.5, 118.2132.1, 48.8, 80.0132.2, 48.7,79.373.9, 79.5, 86.343.3, 65.5, 67.1
  α, β, γ (°)90.0, 90.0, 90.090.0, 101.3, 90.090.0, 111.9, 90.090.0, 111.6, 90.090.0, 120.8, 90.090.0, 120.2, 90.090.0, 113.3, 90.090.0, 96.6, 90.0
 Resolution (Å)1.90 (1.95–1.90)2.00 (2.05–2.00)2.30 (2.35–2.30)2.10 (2.20–2.10)1.80 (1.85–1.80)1.51 (1.55–1.51)1.70 (1.75–1.70)1.60 (1.65–1.60)
Rsyma0.053 (0.39)0.053 (0.29)0.040 (0.24)0.049 (0.26)0.032 (0.059)0.032 (0.147)0.076 (0.51)0.048 (0.49)
 II21.4 (2.4)17.7 (3.0)24.9 (2.9)16.4 (2.8)44.7 (9.0)29.2 (6.1)19.0 (3.8)19.8 (3.2)
 Completeness (%)97.3 (75.4)98.1 (87.0)94.9 (67.6)90.5 (67.4)98.6 (97.5)99.7 (97.4)96.8 (95.5)99.6 (99.9)
 Redundancy3.3 (1.6)1.8 (1.4)1.8 (1.1)1.7 (1.2)1.8 (1.8)1.9 (1.8)7.3 (7.4)3.7 (3.7)
 No. molecules in asymmetric unit12221121
Refinement
 Resolution (Å)17.0–1.9017.0–2.0017.0–2.3017.0–2.1025.2–1.8041.5–1.5143.0–1.7043.0–1.60
 No. reflections35,49970,32744,92155,11840,21667,82697,58448,944
 Rwork/Rfree0.218/0.2430.224/0.2360.243/0.2550.249/0.2620.172/0.1960.179/0.2060.217/0.2240.213/0.226
 No. atoms
  Protein31916318629363113290326467443431
  Ligand/ionN/A2244641819N/A5
  Water273312111319332350687289
 B factors
  Protein24.736.250.340.419.420.315.316.7
  Ligand/ionN/A34.277.968.520.919.4N/A18.1
  Water30.839.848.343.926.127.324.425.1
 RMSD
  Bond lengths (Å)0.00640.00610.00510.00770.00700.00700.00410.0059
  Bond angles (°)1.601.581.581.721.151.161.361.60
 Ramachandran plot
  Favored regions (%)97.196.495.694.795.995.695.496.4
  Allowed regions (%)2.43.13.64.73.93.93.73.0
  Outliers (%)0.490.500.750.620.230.480.920.68
PDB ID4HIE4HIH4HII4HIJ4PTT4PTU4HH94HHA
  • Values in parentheses are for highest resolution shell.

  • a Rsym = Σhkl Σi(|Ihkl,i − <Ihkl>|)/Σhkl Σi Ihkl,i, where <Ihkl> is the average of symmetry-related observations.

  • AD-2S1, ETIYNTTLKY; PDB ID, Protein Data Bank ID (http://www.rcsb.org); RAM, rhamnose; RMSD, root mean square deviation.