Skip to main content

Table 1 Crystallographic data summary

From: Crystal structure of Leishmania tarentolae hypoxanthine-guanine phosphoribosyltransferase

Crystal parameters

 

   Space group

P 212121

   unit cell (Å)

a = 58.1, b = 85.4, c = 87.6

   Matthews' volume (Å3/Da)

2.3

   solvent content (%)

46.6

Data reduction statistics (a)

 

   high resolution limit (Å)

2.1

   completeness (%)

94.9 (96.8)

   R sym

0.093 (0.414)

   <I/σ(I)>

15.6 (3.8)

   observed unique reflections

24801 (1930)

   redundancy

5.7 (5.5)

Model refinement statistics

 

   high resolution limit (Å)

2.1

   R work

0.17

   R free

0.21

   number of protein atoms (2 monomers) (b)

2715 (19)

   number of solvent molecules

243

   number of GMP atoms (2 molecules) (b)

61 (13)

   average isotropic B-factor (protein – Å2)

33.1

   RMS deviations

 

bond lengths (Å)

0.02

bond angles (°)

2.0

torsion angles (°)

16.8

improper angles (°)

0.1

   Ramachandran plot (%)

 

most favored

90.0

additionally allowed

8.7

generally allowed

1.3

disallowed

0

   real-space CC (c)

0.94

   σreal-space CC

0.07

   No. Of residues with real-space CC < (CC – σ CC )

37 (10.9%)

   Directional atomic contact analysis (d)

 

   all contacts Z-score

0.72

   backbone-backbone contacts Z-score

-0.24

   backbone-side chain contacts Z-score

0.02

   side chain-backbone contacts Z-score

0.15

   side chain-side chain contacts Z-score

2.03

  1. (a) Values between parentheses refer to the highest resolution shell (2.16--2.10 Å).
  2. (b) Values between parentheses refer to atoms with multiple occupancy counted once.
  3. (c) Correlation between (2D|F o |-m|F c |) and F c Fourier maps around protein residues only.
  4. (d) WHATIF second generation quality score.