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Table 2 Data collection and structural refinements of Arabidopsis dUTPase

From: Structural insights into the mechanism defining substrate affinity in Arabidopsis thaliana dUTPase: the role of tryptophan 93 in ligand orientation

Parameters Apo dUTPase Holo dUTPase
PDB ID 4OOQ 4OOP
System Orthorhombic Orthorhombic
Space group P212121 P212121
Unit cell dimensions (Å)
 a 69.9 70.1
 b 70.6 70.7
 c 75.0 75.1
Data collection
 Wavelength (Å) 1.542 0.978
 Resolution (scaling) range (Å) 20.34–2.00 (2.1–2.0) 31.97–1.5 (1.55–1.5)
 No. of observed reflections 209,897 360,703
 No. of unique reflections used 25,874 59,499 (5804)
 I/s (I) 41.6 (18.5) 46.4 (8.6)
 Completeness (%) 99.2 (98.5) 95.0 (90.0)
 Rmerge (%) 7.6 (17.0) 7.0 (32.0)
Refinement
 Resolution range (Å) 20.34–2.00 (2.1–2.0) 31.97–1.5 (1.55–1.5)
 Rwork (%) 14.8 17.3
 Rfree (%) 19.6 20.8
 No. of non-hydrogen atoms 3287 3658
 No. of water molecules 345 552
RMS deviations from ideal values
 Bond lengths (Å) 0.007 0.007
 Bond angles (°) 1.08 1.16
Mean B value (Å2) 22.0 20.0
Interpretable residues (out of 166)
 Chain A 26–156 25–157
 Chain B 25–154 25–166
 Chain C 26–152 26–152
  1. Values in parentheses correspond to the highest-resolution shell
  2. Rmerge = Σ|I obs   〈 I|/ΣI obs , where I obs and 〈 I 〉 are the observed intensity and the mean intensity of the reflection, respectively
  3. Rwork = Σ||Fobs| − |Fcalc||/Σ|Fobs|
  4. Rfree values are collected for a randomly selected 5 % of the data that was excluded from the refinement