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Table 1 Crystallographic data collection and refinement statistics. The two structures are orthorhombic, space group I222.

From: Structural analysis of urate oxidase in complex with its natural substrate inhibited by cyanide: Mechanistic implications

Complex structure [UOX/UA/CN] [UOX/8-AZA/CN]
Unit cell parameters (Å)   
   a = 79.94 79.72
   b = 94.99 95.10
   c = 104.29 103.96
Resolution range (Å) * 30 – 1.8 (1.9 – 1.8) 30 – 1.6 (1.7 – 1.6)
No of measured reflections* 147 946 (20 420) 255 591 (36 780)
No of unique reflections* 35 679 (5250) 51 972 (7545)
Rmerge (%) overall * 6.4 (22.6) 4.4 (10.4)
Completeness (%) * 96.6 (98.4) 99.5 (100)
Redundancy * 4.1 (3.9) 4.9 (4.9)
Refinements:   
Rwork (%)# 21.8 20.0
Rfree (%)¥ 24.0 22.2
No of waters 234 279
   Average thermal factors (Å2)   
Main chain atoms: 16.6 14.7
Side-chain atoms: 21.2 18.7
Water molecules: 25.2 26.3
Ligands (CN-): 15.5 (Urate): 13.4 (W1): 10.6 (8-AZA): 11.2
Rms Deviations:   
Bond distances (Å) 0.006 0.005
Bond angles (°) 1.3 1.4
Planes (Å) 0.21 0.19
Chiral Volumes (Å3) 0.030 0.035
PDB access number 3BJP 3BK8
  1. * Last shell values are given in parentheses.
  2. # The crystallographic R-factor is defined as ∑|F o | - |F c |/∑|F o |
  3. ¥Calculated using 8 percent of the native data, which were randomly chosen and excluded from refinements