Table 2 Summary of 2-HID data collection and refinement statistics.

From: The protein conformational basis of isoflavone biosynthesis

Data statistics

Native

complex with p - nitrophenyl

Space group

P3121

P3121

Unit Cell

a = 102.3 Å

a = 102.8 Å

 

b = 102.3 Å

b = 102.8 Å

 

c = 70.2 Å

c = 70.3 Å

Resolution(Ã…)

2.4

2.3

Unique reflections

16673 (1693)

19522 (1912)

Completeness(%)

98 (100)

99.8 (100)

Rsym (%)*

8.3 (59.3)

5.4 (54.8)

I/σ(I)

14.8 (2.4)

42.2 (5.0)

Refinement Statistics

R factor (%)

18.6

17.7

Rfree (%)

24.4

20.0

Number of protein atoms

2455

2442

Number of water molecules

78

83

Average B-factors (Ã…2)

59.0

58.0

R.m.s.d. from ideal values

  

 Bond length (Å)

0.009

0.008

 Bond angle (°)

1.274

1.127

Ramachandran plot

  

 Favored (%)

96

96

 Allowed (%)

4

4

 Outliers (%)

0

0

  1. *Rsym = Σhkl | I- < I > | /ΣI, where I is the observed intensity and <I > is the average intensity from observations of symmetry-related reflections. A subset of the data (10%) was excluded from the refinement and used to calculate the free R value (Rfree). R factor = Σ||Fo | -|Fc | |/Σ|Fo | . Numbers in parentheses are for the highest resolution shell.
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