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Table 1 X-ray diffraction data collection and refinement statistics for CalO6

From: Crystal structure of O-methyltransferase CalO6 from the calicheamicin biosynthetic pathway: a case of challenging structure determination at low resolution

Data collection

EMPa derivative

Native

Space group

R32

R32

Number of monomers per asymmetric unit

1

1

Unit cell dimensions

  

a, b, c (Å)

126.8, 126.8, 105.7

130.0, 130.0, 105.2

α, β, γ (°)

90, 90, 120

90, 90, 120

Resolution (Å)

50.0-3.1 (3.2-3.1)b

50.0-3.1 (3.15-3.10)

I/σ

28 (1.9)

34.3 (2.6)

Completeness (%)

98.1 (92.8)

99.7 (98.3)

Redundancy

3.4 (3.2)

7.1 (5.4)

Rmeas

0.046 (0.571)

0.077 (0.697)

C1/2 c in the highest resolution shell

0.76

0.89

Number of unique reflections

11759 (1102)

6322 (296)

Structure refinement statistics

  

Resolution (Å)d

25.0-3.4

 

R (%)

32.5

 

Rfree (%)

33.3

 

Number of non-hydrogen atoms

2194

 

Bond length deviation (rmsd) from ideal (Å)

0.009

 

Bond angle deviation (rmsd) from ideal (°)

1.44

 

Clashscore

6

 

Ramachandran plot statisticse

  

% residues in allowed regions

93.7

 

% residues in generously allowed regions

3.9

 

% residues in disallowed regions

2.4

 
  1. aEMP stands for ethyl mercury phosphate
  2. bNumbers in parentheses indicate the values in the highest-resolution shell
  3. cC1/2 is calculated as defined previously [31]
  4. dDue to strong anisotropy, data to 3.4 Å was usable in the refinement
  5. eIndicates Procheck [32] statistics