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AMB Express

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).
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