Table 1. Statistics for the X‐ray diffraction analyses
L‐IMHL‐BHBVHD/L‐NMH
BeamlineDiamond I02Diamond I03Diamond I03Diamond I04
Wavelength (Å)0.97950.976300.919100.9795
Resolution (Å)a3.4 (3.49‐3.4)3.8 (3.87‐3.8)3.7 (3.76‐3.7)3.7 (3.8‐3.7)
Space groupP212121P212121P212121P212121
Cell dimensions (Å)87.4 106.4 100.695.6 106.7 107.990.0 107.3 109.387.6 106.9 106.8
No. measured reflections49,52347,50052,69135,592
No. unique reflections12,21510,62911,56910,714
Completeness (%)92 (87)97 (96)98 (98)96 (96)
Redundancy4.1 (3.8)4.5 (3.8)4.6 (3.7)3.3 (2.8)
I/σ(I)13.2 (1.2)12.4(1.7)15(2.0)8.3(2.0)
R merge 0.054 (0.882)0.097 (0.698)0.066 (0.533)0.063 (0.686)
CC(1/2) highest resolution shell0.720.830.770.7
CC(1/2)b < 0.5: a*; b*; c* (Å)3.9; max; 3.75.6; max; 5.34.4; max; 5.14.7; max; 5.1
Rfactor(%)24.828.425.725.6
Rfreec (%)28.330.828.830.8
rms deviations from ideal values
Bonds (Å)0.0070.0070.0050.008
Angle (°)1.21.01.11.3
Ramachandran outliers (%)d0.70.20.40.7
  • a Values in parentheses refer to data in the highest resolution shell.

  • b this is the CC(1/2) where the resolution drops below 0.5 as reported by aimless (Evans & Murshudov, 2013).

  • c 5% of test reflections.

  • d as defined in MolProbity (Chen et al, 2010).