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Table 1 Crystallographic data collection and refinement statistics

From: Characterization of the SAM domain of the PKD-related protein ANKS6 and its interaction with ANKS3

  Iodide derivative of ANKS3-SAM L52A ANKS3-SAM L52A ANKS3-SAM/ANKS6-SAM heterodimer
PDB Accession #   4NJ8 4NL9
Data collection    
Location UCLA APS 24-ID-C APS 24-ID-C
Space group P41 P41 C2221
Cell dimensions    
a, b, c (Å) 71.62, 71.62, 33.40 71.89, 71.89, 33.54 47.70, 108.52, 101.74
α, β, γ (°) 90.0, 90.0, 90.0 90.0, 90.0, 90.0 90.0, 90.0, 90.0
Resolution (Å) 2.34 1.60 1.50
R sym 0.118 (.850) 0.087 (.804) 0.069 (.417)
II 13.70 (2.62) 20.11 (5.40) 14.83 (4.16)
CC1/2 99.7 (74.0) 99.7 (91.7) 99.8 (89.9)
Completeness (%) 99.6 (95.2) 99.3 (99.3) 98.7 (96.9)
Redundancy 6.61 (5.84) 15.15 (15.01) 5.32 (4.94)
Phasing statistics    
Number of sites 10   
Mean figure of merit    
SAD/after density modification 0.642/0.813   
MapCC (SHELXE) 0.844   
CC (%) 66.73   
Refinement    
Resolution (Å) 2.34 1.60 1.50
No. reflections 7333 22,797 42,203
R work/ R free 0.2709/0.3478 0.1975/0.2177 0.1798/0.2048
No. atoms    
Protein 1030 1022 1952
Water - 50 246
Magnesium - - 1
B-factors (Å2)    
Protein 36.70 37.42 21.92
Water - 38.73 28.94
R.m.s deviations    
Bond lengths (Å) 0.011 0.006 0.005
Bond angles (º) 1.303 0.920 0.944
  1. Highest resolution shell is shown in parenthesis.
  2. R sym  = ∑ |I − < I > |/∑ < I >, where I is the observed intensity and <I> is the average intensity from observations of symmetry-related reflections. CC1/2 = correlation coefficient between two halves of the data [53]. R work  = ∑ |Fobs – Fcalc|/∑Fobs, where Fobs and Fcalc are the observed and calculated structure factor amplitudes, respectively. R free is calculated for a set of reflections (10%) that were not included in atomic refinement.