Table 1 Diffraction data collection and refinement statistics

From: Insights into real-time chemical processes in a calcium sensor protein-directed dynamic library

Data collection

 

 Space group

P21

 Cell dimensions

 

  a, b, c (Å)

53.73, 55.60, 77.72

  α, β, γ(°)

90.00, 94.97, 90.00

 Resolution (Å)

42.35–1.78 (1.82–1.78)a

 Rpim

0.045 (1.128)

 CC1/2

0.998 (0.355)

 I / σI

8.6 (0.7)

 Completeness (%)

99.6 (199.8)

 Wilson B-factor

30.33

 Multiplicity

3.4 (3.3)

Refinement

 

 Resolution (Å)

42.35–1.78 (1.80–1.78)

 No. reflections

43787

 Rwork / Rfree

21.35/23.18 (39.26/42.21)

Asymmetric unit content

 No. atoms

6459

  Protein (residue range)

2 (3–189 and 3–188)

  3b/PEG/DMSO/Acetate

1/7/1/1

  Calcium/Sodium ions

6/2

  Water molecules

179

 B-factors (Å2)

 

  Protein

49.39

  Ligand/ion

63.55

 R.m.s. deviations

 

  Bond lengths (Å)

0.014

  Bond angles (°)

1.303

  1. aDiffraction data collected from one crystal (Values in parentheses are for highest-resolution shell)
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