Table 4 Data collection and refinement statistics.

From: The differential ability of asparagine and glutamine in promoting the closed/active enzyme conformation rationalizes the Wolinella succinogenes L-asparaginase substrate specificity

Structure

WoA-P121+Asp

WoA-P121+Glu

WoA-S121+Asp

WoA-S121+Glu

PDB codes

5K3O

5K45

5K4G

5K4H

Data collection statistics

X-ray source and detector

LS-CAT ID-F

MARCCD 225

LS-CAT ID-

MARCCD 225

LS-CAT ID-G

MARCCD 300

LS-CAT ID-F

MARCCD 225

Wavelength (Ã…)

0.97872

0.97872

0.97857

0.97872

Temperature (K)

100

100

100

100

Resolution a (Ã…)

1.70 (1.80–1.70)

1.63 (1.72–1.63)

1.60 (1.70–1.60)

2.00 (2.11–2.00)

Number of Reflections

 Observed

522675 (82583)

577093 (74926)

522360 (83306)

294724(46009)

 Unique

139440 (22086)

155380 (21426)

166478 (26952)

148378 (23525)

Completeness (%)

98.8 (97.2)

96.1 (82.5)

97.5 (98.2)

94.2 (92.6)

Rsym (%)

6.5 (71.8)

9.4 (77.7)

4.2 (42.9)

5.4 (49.4)

Average I/σ(I)

16.37 (2.17)

16.37 (2.17)

17.99 (3.17)

11.85 (1.69)

Space group

C 2

C 2

C 2

P 1

Unit cell (Ã…): a, b, c

144.76, 71.46, 141.50 90.00 118.07 90.00

145.81, 70.96, 142.28 90.00 118.08 90.00

146.09, 71.20, 142.60 90.00 118.00 90.00

63.54, 84.18, 120.55 87.22 77.76 70.84

Wilson B-factors (Ã…2)

21.3

27.9

19.3

29.0

Refinement statistics

 

Refinement program

REFMAC5

REFMAC5

REFMAC5

REFMAC5

 Rcryst (%)

17.54

16.26

16.63

18.10

 Rfree (%)

20.67

19.75

20.15

22.02

Resolution range (Ã…)

30.00–1.70

30.00–1.63

30.00–1.60

30.00–2.00

Protein molecules per a.u.

4

4

4

8

Number of atoms:

 Protein

 

 (ProtA, protB, protC, protD)

2452, 2452, 2452, 2452

2452, 2452, 2452, 2452

2450, 2450, 2450, 2450

2443, 2390, 2407, 2378

 (ProtE, protF, protG, protH)

----, ----, ----, ----

----, ----, ----, ----

----, ----, ----, ----

2396, 2403, 2443, 2428

 Water molecules

928

1485

1361

1567

 Asp molecules

4

----

4

----

 Glu molecules

----

4

----

8

R.m.s. deviation from ideal:

 

 Bond length (Å)

0.019

0.018

0.019

0.013

 Bond angles (°)

1.78

1.75

1.89

1.58

Average B-factors (Ã…2)

26.9

28.3

26.9

36.9

 Protein

(ProtA, protB, protC, protD)

27.9, 27.0, 26.3, 24.2

28.4, 27.8, 26.4, 25.1

24.9, 24.1, 22.5, 20.5

35.8, 41.6, 37.5, 32.4

(ProtE, protF, protG, protH)

----, ----, ----, ----

----, ----, ----, ----

----, ----, ----, ----

35.0, 36.7, 40.8, 34.7

 Water molecules

32.5

37.2

32.6

38.0

 Asp molecules

25.4, 24.3, 27.6, 22.5

----, ----, ----, ----

30.3, 28.2, 32.1, 25.8

----, ----, ----, ----

 Glu molecules

----, ----, ----, ----

37.4, 35.7, 35.7, 34.9

----, ----, ----, ----

43.9, 56.1, 44.9, 41.9

    

47.5, 52.3, 50, 45.1

Ramachandran plot statistics (%)

 Most favored regions

96.45

96.36

96.97

96.11

 Additionally allowed regions

2.63

2.77

2.40

3.26

 Outlier regions

0.93

0.87

0.62

0.63

  1. aHigh resolution shell in parenthesis; r.m.s., root-mean-square; a.u., asymmetric unit.