Table 1 Data collection and refinement statistics

From: Characterization of a dual function macrocyclase enables design and use of efficient macrocyclization substrates

 

GmPOPB-S577A_25mer

GmPOPB-D661A_25mer

GmPOPB-S577A_35mer

GmPOPB-H698A_35mer

apo_GmPOPB

Data collection

 Space group

P 21 21 21

P 21 21 21

P 21

P 21 21 21

P 21 21 2

 Cell dimensions

  a, b, c

99.1, 114.7, 141.3

99.0, 114.9, 141.3

100.8, 142. 6, 116.4

99.2, 115 141. 5

90.89, 105.62, 86.96

  α, β, γ

90.0, 90.0, 90.0

90.0, 90.0, 90.0

90.0, 90.29, 90.0

90.0, 90.0, 90.0

90.0, 90.0, 90.0

 Resolution

1.44 (1.49–1.44)

1.62 (1.678–1.62)

2.19 (2.268–2.19)

2.9 (3.0–2.9)

2.4 (2.49–2.4)

 Unique reflections

288,485 (28,320)

204,059 (20,188)

163,136 (16,107)

32,664 (1690)

31,441 (2534)

 Completeness (%)

99.7 (99)

100 (100)

97 (96)

97 (93)

99 (77)

 Mean I/sigma (I)

9.3 (1.3)

6.9 (1.0)

6.7 (1.2)

6.8 (1.7)

14.5 (2.2)

  R-merge

0.114 (1.01)

0.059 (0.69)

0.112 (1.0)

0.068 (0.53)

0.029 (0.56)

  R-meas

0.063 (0.588)

0.084 (0.98)

0.27 (1.5)

0.096 (0.52)

0.036 (0.72)

 Redundancy

6.0 (6.6)

6.7 (6.6)

2.0 (2.0)

1.8 (1.6)

5.1 (3.3)

Refinement

 Resolution range

43.3–1.44

46.9–1.62

82.3–2.19

32.0–2.9

45.44–2.4

 Reflections used in refinement

288,428 (28,313)

203,960 (20,185)

163,135 (16,107)

32,664 (1690)

31,437 (2534)

 R work/R free

0.17/0.19

0.20/0.23

0.23/0.26

0.255/0.303

0.21/0.25

 Protein residues

1478

1478

3014

1484

703

  RMS(bonds)

0.015

0.020

0.012

0.007

0.007

  RMS(angles)

1.28

1.82

1.42

1.10

1.17

 Ramachandran favored (%)

97

97

97

97

97

 Ramachandran allowed (%)

2.5

2.5

3.1

2.9

2.3

 Ramachandran outliers (%)

0.14

0.3

0.3

0.48

0.29

 Rotamer outliers (%)

0.24

1.4

0.95

1.1

0.34

 Clashscore

3.73

1.63

1.02

3.42

2.64

 Average B-factor

15

21

15

32

44

 Macromolecules

14

20

14

34

43

 Solvent

27

31

43

37

38

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