Skip to main content

Advertisement

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