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. 2017 Jan 30;114(10):E2053–E2062. doi: 10.1073/pnas.1620973114

Table S3.

HopBA1 crystallography statistics

Crystal HopBA1 HopBA1 SeMet
Data collection
 Space group P3121 P3121
 Cell dimensions
  a, b, c, Å 64.9, 64.9, 96.4 64.78, 64.78, 95.01
  α, β, γ, degrees 90.00, 90.00, 120.00 90.0, 90.0, 120.0
 Wavelength, Å 0.9794 0.97227
 Resolution, Å 32.13–2.01 (2.03–2.01) 28.05–2.34 (2.36–2.34)
 Rmerge 5.4 (100.0) 6.0 (79.9)
 I/σI 49.9 (1.9) 24.5 (1.6)
 Unique reflections 16,048 (423) 18,759 (464)
 Completeness, % 99.9 (100.00) 99.8 (99.1)
 Redundancy 9.0 (9.1) 4.8 (4.3)
Refinement
 Resolution, Å 32.13–2.01 (2.14–2.01)
 No. reflections 16,014/800 (2,474/122)
 Rwork/Rfree 19.94/24.03 (26.71/30.56)
 No. of atoms (nonhydrogen)
  All 1676
  Protein 1635
  Ions 3Cl, 1K+
  Water 37
 B factors, Å2
  All 62.18
  Protein 62.38
  Ions 73.6
  Water 52.32
 Rmsd
  Bond lengths, Å 0.011
  Bond angles, degrees 1.19
 Ramachandran
  Favored, % 99.1
  Generally allowed, % 0.9
  Disallowed, % 0
 Missing residues 1–22

Numbers in parentheses are statistics for the highest-resolution shell.