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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
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BMC Structural Biology

ISSN: 1472-6807

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