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. Author manuscript; available in PMC: 2015 Aug 14.
Published in final edited form as: Cell. 2014 Aug 7;158(4):778–792. doi: 10.1016/j.cell.2014.07.023

Table 1.

Crystallographic data collection and refinement statistics

Apo
formA
(4U2P)
KA+(R,R)-
2b_formA
(4U1W)
KA+(R,R)-
2b_formB
(4U1X)
FW+(R,R)-2b
formA
(4U1Y)
KA
formA
(4U2Q)
FW
Construct 5M 5M 10M 10Mdel 5M 5M
Data collection ALS 5.0.2 ALS 5.0.2 ALS 5.0.2 ALS 5.0.2 ALS 5.0.2 APS24ID-C
Space group P212121 P212121 P212121 P212121 P212121 P21
Cell dimensions
a, b, c (Å)
107.8, 149.1,
352.8
104.5, 151.1,
332.5
96.5, 160.7,
338.9
105.2, 151.4,
330.5
104.9, 148.7,
337.1
150.9, 114.7,
158.7
Cell angles α, β, γ (°) 90,90,90 90,90,90 90,90,90 90,90,90 90,90,90 90,98.13,90
Resolution (Å)a 49.00–3.71
(3.84–3.71)
83.21–3.31
(3.73–3.61)
73.38–
3.20(3.97–3.82)
64.99–3.70
(4.42–4.27)
83.08–4.05
(4.19–4.05)
49.91–7.94
(8.16–7.94)
Completeness 96.6 (99.5) 98.4 (99.6) 91.6(91.3) 99.1(99.6) 80.8 (83.3) 91.7 (92.8)
Multiplicity 3.4(3.5) 4.1 (4.2) 2.9(2.7) 4.12(4.00) 4.9 (4.9) 3.1 (2.5)
I/σI 7.77 (1.82) 11.1(2.3) 5.4(1.9) 6.93(1.97) 6.45 (1.92) 7.8 (1.85)
Rmerge (%) 9.9 (78.9) 8.5 (61.5) 17.1(70.4) 11.6(75.2) 11.2 (81.4) 6.9 (43.2)
Anisotropy
(Å: a*/b*/c*)b
3.2, 3.4, 4.1 3.2,3.5,3.7 4.1,3.3,3.7 4.1,3.9,4.4 3.5, 3.5, 5.9 7.7, 7.7, 7.9
Refinement
Resolution (Å) 49.00–3.24 30.00–3.25 30.00–3.30 20.00–3.90 83.08–3.53
No. of reflections 65917 66749 54779 45520 39983
Rwork/Rfree (%)c 25.00/28.68 27.02/31.61 24.25/28.90 26.82/30.35 28.07/32.05
No. of atoms total 22388 23011 23451 22259 22440
Ligand 104 180 192 166 102
Average B-factor
(A2)
184.73 147.51 102.22 175.60 225.74
Protein 185.13 147.74 102.32 175.70 226.13
Ligand 100.58 118.40 89.62 162.01 139.88
R.m.s. deviations
Bond lengths (Å) 0.004 0.007 0.003 0.005 0.004
Bond angles (°) 0.917 0.849 0.819 1.021 0.957
Ramachandran plot
Favored (%) 97.34 97.58 97.35 97.55 98.31
Allowed (%) 2.66 2.42 2.65 2.45 1.69
Disallowed (%) 0.00 0.00 0.00 0.00 0.00

See also Figure S1 and Table S1.

a

The number in parenthesis is the shell at conventional cut off using I/σI =2 as criterion.

b

Anisotropy truncation was performed using the anisotropy server (http://services.mbi.ucla.edu/anisoscale/).

c

5% of reflections were used for calculation of Rfree.

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