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. 2011 Jul 29;20(10):1707–1712. doi: 10.1002/pro.704

Table I.

Crystallographic data collection, scaling, and refinement statistics

Dataset Monoclinic Hexagonal
Data collection and scaling
 Beamline ESRF ID29 MAX-Lab I911–2
 Spacegroup P21 P6322
 Cell parameters a = 44.01 Å a = 69.11 Å
b = 49.12 Å c = 167.30 Å
c = 44.26 Å
β = 118.41°
 Wavelength (Å) 0.9762 1.0387
 Resolution (Å) 49.15–1.76 40.79–2.90
 Highest resolution bin (Å) 1.86–1.76 3.06–2.90
Rmerge 0.078 (0.334) 0.098 (0.543)
 Total number of observations 55321 54994
 Number of unique reflections 16414 5773
I/σ(I) 10.0 (3.2) 17.5 (3.8)
 Completeness (%) 99.2 (99.5) 100.0 (100.0)
 Multiplicity 3.4 (3.3) 9.5 (10.0)
Refinement
Rwork 0.174 0.213
Rfree 0.242 0.297
 Average B factor (Å2) 17.153 41.116
 Number of atoms
  Protein 1463 1411
  Solvent 154 19
 RMS deviations from ideal
  Bond lengths (Å) 0.023 0.012
  Bond angles (°) 1.925 1.368
 Ramachandran plot27
  Residues in favored regions (%) 97.8 95.4
  Residues in allowed regions (%) 100.0 99.4

Values in parentheses are given for the highest resolution shell.