Skip to main content
. Author manuscript; available in PMC: 2013 Oct 2.
Published in final edited form as: Structure. 2013 Mar 7;21(4):658–664. doi: 10.1016/j.str.2013.02.002

Table 1.

Data collection and refinement statistics

Dataset Native Pt-derivative Hg-derivative
Data collection
Wavelength (Å) 0.9999 1.0715 1.0093
Resolution (Å)a 50-3.20 (3.37-3.20) 50-3.80 (3.94-3.80) 50-3.60 (3.73-3.60)
Space group P21 P21 P21
Cell dimension
a, b, c (Å) 188.53, 94.97, 204.08 190.14, 94.86, 204.86 187.45, 95.81, 204.17
α, β, γ (°) 90.00, 89.97, 90.00 90.00, 90.01, 90.00 90.00, 90.12, 90.00
Completeness (%)a 93.8 (93.8) 99.9 (100) 99.8 (99.4)
Unique reflectionsa 112427 (14848) 71832 (7161) 84784 (8354)
Total reflections 265336 478720 620862
<I/σI>a 11.8 (1.8) 19.9 (1.1) 21.2 (2.1)
Rsym (%)a,b 4.4 (53.9) 9.2 (100) 13.5 (100)
Redundancya 2.4 (2.3) 6.7 (6.4) 7.3 (7.1)
Copies in AU 4 4 4
Twin fractionc 0.30 0.43 0.29
Refinement
Resolution (Å) 20-3.20
No. of reflections 108754
Rfactor/Rfree (%) 26.63/30.47
R.m.s deviation
Rmsd bond (Å) 0.010
Rmsd angle (°) 1.272
Ramachandran plot (%)
Preferred regions 97.9
Allowed regions 2.1
Access code 4IQJ
a

Numbers in parentheses correspond to the highest resolution shell.

b

Rsym = Σ|I − <I>|/ΣI, where I is the observed intensity and <I> is the averaged intensity of multiple observation of symmetry- related reflections.

c

Twin fractions were estimated by the H test for twinning in SCALA.