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Table 1 Data collection and refinement statistics

From: Characterization of a novel type of carbonic anhydrase that acts without metal cofactors

  all2909 Bn86287
Bicarbonate complex Iodide complex Bicarbonate complex Iodide complex
Data collection
 Space group P21212 P21212 P21 P21
 Cell dimensions
  a, b, c (Å) 52.8, 83.7, 87.3 53.5, 83.0, 88.1 46.9, 194.3, 58.3 46.8, 192.9, 58.2
  α, β, γ (°) 90.0, 90.0, 90.0 90.0, 90.0, 90.0 90.0, 96.9, 90.0 90.0, 96.5, 90.0
 Resolution (Å) 45.20–2.65 45.75–2.30 48.58–2.55 49.60–2.20
  (2.79–2.65) (2.42–2.30) (2.69–2.55) (2.32–2.20)
Rmerge (%) 9.4 (69.4) 5.8 (90.0) 18.5 (39.3) 9.8 (32.0)
I/σI 12.49 (2.39) 25.18 (2.48) 8.4 (3.8) 14.6 (5.2)
 Completeness (%) 100.00 (100.00) 99.90 (99.60) 99.8 (99.4) 99.0 (97.2)
 Redundancy 7.0 (7.1) 13.6 (12.6) 7.0 (6.9) 7.0 (7.0)
Refinement
 Resolution (Å) 45.20–2.65 45.75–2.30 48.57–2.55 49.60–2.20
 No. reflections 11758 18042 33627 51282
Rwork/Rfree (%) 20.7/26.3 22.1/24.4 19.2/24.3 16.7/20.7
 No. of atoms
  Protein/ligand/ion/water 2401/8/–/5 2411/–/2/12 7500/24/–/206 7538/–/6/581
 B-factors
  Protein/ligand/ion/water 58.8/64.4/–/51.7 64.1/–/64.4/56.6 18.2/22.3/–/13.4 22.5/–/19.8/25.2
 R.m.s deviations
  Bond lengths (Å) 0.007 0.013 0.007 0.007
  Bond angles (°) 0.917 1.688 0.877 0.756
 Ramachandran plot
  Favored/allowed/outliers 95.0/5.0/0.0 96.3/3.7/0.0 96.0/4.0/0.0 97.4/2.6/0.0
 PDB ID 7C5V 7C5W 7C5X 7C5Y
  1. Each structure was determined from single-crystal diffraction. The highest resolution shell is shown in parentheses