Skip to main content
. Author manuscript; available in PMC: 2017 Sep 4.
Published in final edited form as: Structure. 2004 Apr;12(4):717–729. doi: 10.1016/j.str.2004.02.023

Table 1.

Data Collection, Phasing, and Refinement Statistics

Data Set Holo One-Ca2+ Bound Apo SmAc
Space group P21 I222 I222 I222
Unit cell dimensions (a, b, c) (Å) 43.1, 105.6, 65.0 42.5, 70.8, 102.6 42.4, 70.8, 102.7 42.5, 65.1, 102.3
β = 104.2°
Molecules in the crystallographic asymmetric unit 3 1 1 1
Wavelength (Å) 0.87 0.9787 1.5418 1.5418
Resolution range (outer shell) (Å) 30–2.25 (2.33–2.25) 30–1.35 (1.40–1.35) 20–2.40 (2.49–2.40) 30–1.78 (1.84–1.78)
Measurements 71,488 246,949 35,761 353,316
Unique reflections 25,753 33,911 6,275 13,997
Number of images used 180 337 163 971
Completeness (%)a 96.2 (92.6) 98.3 (96.5) 99.0 (98.5) 99.5 (98.6)
I/σ(I)a 9.7 (2.2) 25.8 (2.7) 19.4 (5.8) 24.4 (5.3)
Rmerge (%)a,b 9.9 (45.1) 6.1 (42.4) 8.7 (34.4) 12.7 (47.9)
Phasing powerc 4.34
Figure of meritc 0.6
Rworking (%)d 24.7 20.2 25.4 21
Rfree (%)e 31.8 26.1 33.0 25.4
Solvent content (%) 53 41 41 36
Average B factors (Å2) 40 27 36 36
Average B factors for Ca2+ (Å2) 30 19
Rmsd from ideal values
 Bond lengths (Å) 0.009 0.005 0.013 0.013
 Bond angles (°) 1.6 1.7 1.8 1.8
B rmsd (Å2)
 Main chain 3.5 2.2 2.9 3.1
 Side chain 4.8 3.4 4.3 4.7
 Total number of nonhydrogen atoms
 Protein 3585 1123 1123 1123
 Water 251 190 188
 Other 6 Ca2+ 1 Ca2+, 1 SeMet 1 SeMet 3 Sm (III)
a

Values in parentheses correspond to the highest resolution shell.

b

Rmerge = Σ|I − 〈I〉|/Σ〈I〉.

c

Phasing power represents rms heavy atom phasing signal to noise and the figure of merit is the cosine of the likely error in the phase angle. Values calculated for acentric reflections by SHARP (de La Fortelle and Bricogne, 1997).

d

Rworking = Σ||Fobs| − |Fcalc||/Σ|Fobs|.

e

Rfree is as for R factor but calculated using a 5% test set of randomly chosen reflections which were excluded from the refinement.