Skip to main content

Table 1 Data collection and refinement statistics

From: Crystal structure of human S100A8 in complex with zinc and calcium

 

Crystal form 1

Crystal form 2

Data collection

  

 Diffraction source

I911-3, MAX-lab

I911-3, MAX-lab

 Wavelength (Å)

1.0

1.0

 Space group

P212121

C2221

  a, b, c (Å)

50.93, 85.09, 197.20

55.98, 90.03, 196.80

 α, β, γ (°)

90, 90, 90

90, 90, 90

 Mosaicity (°)

0.14

0.25

 Resolution range (Å)

50–2.2 (2.3–2.2)

50–2.1 (2.2–2.1)

 Total No. of reflections

262,642

232,345

 No. of unique reflections

42,972

29,069

 Completeness (%)

96.5 (99.6)

98.5 (97.8)

 Redundancy

6.1 (6.0)

8.0 (8.2)

  I/σ(I)

12.54 (3.08)

16.47 (3.04)

  R meas

14.8 (78.8)

9.5 (86.4)

 Wilson B factor (Å2)

30.6

37.1

Refinement

  

 Resolution range (Å)

40–2.2

49–2.1

 No. reflections, working + test set

41,886

28,412

 Final Rwork/Rfree (%)

18.19/21.66

17.85/19.70

No. of non-H atoms

  

 Protein

5791

3009

 Ions

26

24

 Ligands

24

26

 Water

358

193

 Total

6199

3252

R.m.s. deviations

  

 Bonds (Å)

0.002

0.002

 Angles (°)

0.439

0.521

Average B factors (Ã…2)

  

 Protein

33.9

43.9

 Ions

32.1

42.7

 Ligands

44.9

76.1

 Water

37.0

47.7

Ramachandran plot

  

 Favored regions (%)

99.4

99.7

 Additionally allowed (%)

0.6

0.3

 Outliers (%)

0

0

  1. Values for the outer shell are given in parentheses