Table 1 Summary of crystallographic data. R_p.i.m. = precision-indicating R factor, R_merge = merging R factor

data set

xe1h

KI

native

wavelength (Å)

0.91841

1.80000

0.80150

number of images

305

300

406

oscillation steps (°)

0.5

0.5

0.4

space group

C 1 2 1

C 1 2 1

C 1 2 1

cell [Å, °]

resolution range (Å) ^a

50.00–1.70

(1.76–1.70)

46.07–2.80

(2.95–2.80)

30.00–2.40

(2.53–2.40)

completeness (%)

99.5 (96.2)

97.2 (96.2)

99.8 (100.0)

redundancy

3.2 (2.6)

3.0 (3.0)

3.4 (3.4)

unique reflections (rejections)

91,683 (164)

21,117 (418)

31,031 (3,487)

Rsym* or Rp.i.m.# (%)

3.3 (41.9)*

9.2 (28.9)#

6.1 (29.4)#

I/sigma

32.1 (2.4)

5.6 (2.0)

9.5 (3.5)

X-ray source

BL-14.2

BL-14.1

X13

Refinement statistics

amino acids in asu (chain)

524:

529:

524:

molecules in asu

1

1

1

resolution (Å)

29.26–1.80

46.07–2.80

29.49–2.40

Rworke

15.2

22.3

16.6

Rfreef

18.2

24.9

20.7

number of non-H atoms

   protein

   water

   solvent

rmsd ^g

   bonds (Å)

   angles (°)

average B factors

24.3

37.0

28.1