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. 2017 May 17;8:15383. doi: 10.1038/ncomms15383

Table 1. Crystallographic data collection and refinement statistics.

Data collection and refinement statistics
Data set flSMO_XFEL   flSMO_Synchrotron  
Temperature (°C) 20 (Room temperature)   −196  
Space group P21   P21  
         
Cell dimensions        
 a,b,c (Å) 40.6 349.5 61.8   40.1 356.4 59.1  
 β (deg) 101.1   102.8  
 Number of reflections measured 13,583,207   109,498  
 Number of unique reflections 37,101   29,571  
 Resolution (Å) 24.90–2.90 (3.00–2.90)   48.38–3.00 (3.16–3.00)  
 Rmerge or Rsplit 13.3 (280)   11.7 (39.3)  
 Mean I/σ (I) 5.4 (0.4)   7.5 (1.9)  
 Completeness (%) 100 (100)   91.9 (81.3)  
 Redundancy 366 (64.5)   3.7 (2.3)  
 CC* 0.9986 (0.584)   0.998 (0.875)  
         
Refinement
 Resolution (Å) 24.90–2.90   48.38–3.00  
 Number of reflections (test set) 37,045 (1,810)   29,552 (1,502)  
Rwork/Rfree 0.218/0.239   0.203/0.240  
         
Number of atoms
  A B A B
 SMO 3,770 3,778 3,878 3,871
 Flavodoxin 1,099 1,100 1,103 1,097
 TC114 39 39 39 39
 Other 45 31 31 43
         
Average B Factor2)
 Wilson/Overall 82.2/117.3   72.6/82.7  
  A B A B
 SMO 127.1 121.8 93.2 87.3
 Flavodoxin 97.8 90.8 59.6 55.0
 TC114 93.6 105.5 82.5 74.4
 Other 106.2 63.3 52.8 55.1
         
r.m.s.d.'s
 Bond lengths (Å) 0.009   0.009  
 Bond angles (deg) 1.03   0.93  
         
Ramachandran plot statistics (%)*
 Favored regions 95.2   94.1  
 Allowed regions 4.8   5.9  
 Disallowed regions 0   0  

Data for high resolution shells is shown in parenthesis where applicable.

*As defined in MolProbity52.