Table 1 X-ray data collection and refinement statistics of OxyR (NMB0173)

   X-ray source

ESRF BM14

   Data set

Peak

remote

   Wavelength (Å)

0.9785

0.9070

   Space group

P2 ₁

   Unit cell (Å)

a = 49.81, b = 56.08, c = 81.25, β = 104.9°

   Resolution range (Å)

30.0 - 2.40 (2.49 - 2.40)

   Unique reflections

16661(1280)

16617(1122)

   Completeness^a (%)

96.8(76.1)

95.1(65.4)

   Redundancy

6.9(4.6)

3.9(2.8)

   Average I(/σI)

18.4(2.6)

12.7(2.0)

   R_merge

0.129(0.554)

0.113(0.547)

Refinement statistics:

   Resolution range (Å)

30.0 - 2.40 (2.49 - 2.40)

   No. of reflections (working/test)

32077/1617

   R-factor^b(R_work/R_free)

0.218/0.294

   No. of atoms (protein/water)

3254/98

   Rms bond length deviation (Å)

0.009

   Rms bond angle deviation (°)

1.3

   Mean B-factor (protein/water[Ų])

55.7/54.3

Ramachandran plot:

Most favoured regions (%)

85.5

Allowed regions (%)

15.5

Disallowed regions(%)

0