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Table 1 Data collection and refinement statistics of the RrQR crystal

From: Structural basis of stereospecific reduction by quinuclidinone reductase

Data collection  
X-ray source PF BL-5A
Wavelength (Å) 1.0000
Space group P 41212
Unit-cell parameters (Å) a = b = 91.3, c = 265.4
Resolution (Å)a 20.0-2.20 (2.28-2.20)
Observed reflections 689047
Unique reflections 55949
Completeness (%)a 96.5 (81.0)
R merge (%)a,b 9.2 (23.9)
<I>/<σ(I) > a 55.6 (11.4)
Refinement  
Resolution range (Å) 20.0-2.20
Rfactor(%)c 19.2
Rfree(%)d 23.0
Protein atoms 8020
NADPH atoms 192
Water molecules 302
r.m.s deviaton from ideal  
Bond lengths (Å) 0.011
Bond angles (deg.) 1.43
Ramachandran plote  
Most favored regions (%) 91.7
Allowed regions (%) 8.3
  1. aData of the highest-resolution shell are shown in parentheses.
  2. bRmerge = ∑   hkl  ∑  i |I i (hkl) − < I(hkl) > |/∑ hkl   ∑  i  I i (hkl), where I i (hkl) is the i-th intensity measurement of reflection hkl, including symmetry-related reflections, and < I(hkl) > is its average.
  3. cR factor  = ∑  hkl |Fobs(hkl) − Fcalc(hkl)|/∑ hkl |Fobs(hkl)|.
  4. dRfree = the cross-validation Rfactor for 5% of reflections that were not used in refinement.
  5. eRamachandran plot assessment using PROCHECK (Laskowski et al. 1993).