Table 2 Crystallographic data collection and refinement statistics of NDM-1 in complex with hydrolyzed meropenem

Space group

P2 ₁ 2 ₁ 2 ₁

P2 ₁

P2 ₁ 2 ₁ 2 ₁

P2 ₁ 2 ₁ 2 ₁

P2 ₁

  a, b, c (Å)

68.73, 73.51, 76.53

69.79, 74.02, 155.04

69.79, 73.72, 77.50

69.79, 74.01, 77.27

70.16, 74.12, 155.43

  α, β, γ (°)

90, 90, 90

90, 90.437, 90

90, 90, 90

90, 90, 90

90, 90.321, 90

Resolution (Å)^a

2.12 (2.18–2.12)

2.15 (2.21–2.15)

2.32 (2.38–2.32)

1.95 (2.00 – 1.95)

2.32 (2.38–2.32)

R _sym ^a

0.109 (0.621)

0.101 (0.399)

0.092 (0.627)

0.100 (0.651)

0.094 (0.513)

I/σ(I)^a

10.66 (2.18)

7.1 (2.11)

9.85 (2.06)

8.93 (2.12)

11.23 (2.13)

Completeness (%)^a

99.8 (99.8)

95.4 (93.9)

99.6 (99.8)

99.5 (60.8)

98.9 (89.5)

Redundancy^a

3.85 (3.52)

2.12 (1.89)

3.45 (3.51)

3.74 (3.71)

3.44 (2.83)

Resolution (Å)

41.98–2.12

48.34–2.15

42.42–2.32

42.46–1.95

48.48–2.32

Reflections

22,608

85,215

20,273

29,801

68,817

R _work/R _free

0.2039/0.2439

0.1959/0.2254

0.2161/0.2751

0.2027/0.2283

0.1668/0.2045

 Protein

3398

13,596

3402

3379

13,592

 Ligand

54

216

54

54

216

 Water/Ion

176

1389

201

444

1163

 Protein

35.39

29.34

54.99

35.60

28.59

 Ligand

56.75

44.63

76.00

55.72

38.68

 Water/Ion

37.03

36.40

47.17

43.76

34.70

 Bond lengths (Å)

0.003

0.004

0.004

0.004

0.004

 Bond angles (°)

0.995

0.874

0.947

1.074

0.946

 Favored (%)

98.45

98.67

97.57

98.0

98.51

 Allowed (%)

1.55

1.33

2.43

1.56

1.22

 Disallowed (%)

0

0

0

0.44

0.28

Captured complex

EI₂ (Δ¹)

EI₁ (Δ²)

EI₂ (Δ¹)

EI₁ (Δ²)

EI₁ (Δ²)

PDB ID

5YPN

5YPM