Table 1 Data collection and refinement statistics

From: Structure of Mycobacterium tuberculosis phosphatidylinositol phosphate synthase reveals mechanism of substrate binding and metal catalysis

 

Apo (PDB: 6H53)

CDP-DAG bound (PDB: 6H59)

Mn-citrate bound (PDB: 6H5A)

Data collection

 Space group

P 21 21 21

P 21 21 2

P 21 21 21

 

Cell dimensions

  a, b, c (Å)

69.73, 72.90, 102.45

97.99, 115.08, 45.47

68.07, 77.94, 100.82

 

   α, β, γ (°)

90.00

90.00

90.00

 

 Resolution (Å)

41.28–2.40 (3.00–2.40)

49.62–1.80 (1.86–1.80)

40.51–1.88 (1.95–1.88)

45.79–3.19 (3.19–3.19)

 Rmerge (%)

9.98 (47.83)

17.50 (114.90)

14.27 (106.3)

9.60 (21.56)

 CC 1/2

0.99 (0.95)

0.99 (0.68)

0.99 (0.41)

0.99 (0.99)

 I/σI

12.44 (3.45)

7.50 (1.70)

9.52 (1.46)

22.55 (10.93)

 Completeness (%)

99.35 (99.32)

99.43 (98.61)

98.87 (97.92)

98.98 (99.68)

 Redundancy

6.60 (6.80)

12.80 (12.70)

6.80 (6.70)

13.20 (13.60)

Refinement

 Resolution (Å)

41.28–2.90

49.62–1.80

40.51–1.88

 

No. reflections

11998 (1164)

48270 (4693)

43956 (4281)

 

 Rwork/Rfree

0.22/0.25

0.20/0.23

0.20/0.23

 

No. atoms

  Protein

2866

3423

3502

 

  Ligand/ion

85

291

216

 

  Water

0

131

126

 

B-factors

  Protein

50.88

18.49

29.77

 

  Ligand/ion

45.95

36.97

38.85

 

  Water

-

27.68

32.80

 

R.m.s. deviations

  Bond lengths (Å)

0.009

0.010

0.009

 

  Bond angles (°)

0.980

1.120

1.270

 
  1. Values in parentheses are for the highest-resolution shell
Back to article page