dCC1/2 = Pearson Correlation Coefficient between two random half datasets. eRcryst = Σhkl||Fo,hkl| - k|Fc,hkl||/Σhkl|Fo,hkl|, where |Fo,hkl| and |Fc,hkl| are the ...
S1 Table. X-ray data collection, structure determination and refinement statistics for complexes of 10E8 Fab with T117v2 scaffold alone or co-crystallized with 06:0 PA and 06:0 PG Complex Reservoir condition
a b c
Cryoprotectant Data collection X-ray source Beam-line Detector Wavelength (Å) Temperature (K) No. crystals Space group Unit cell (a, b, and c; Å) (α, β, and γ; °) Resolution range (Å) a Highest resolution shell No. measurements No. unique reflections Redundancy Completeness (%) b Rsym c Rpim d CC1/2 Signal to noise (〈I/σI〉) Solvent content (%) Refinement No. reflections used for refinement d Rcryst (%) e Rfree (%) Model composition (asymmetric unit) 10E8 Fab T117v2 06:0 PG 06:0 PA PEG Glycerol HEPES Waters B-values 2 Wilson plot (Å ) 2 Mean isotropic (Å ) 2 Mean isotropic protein/solvent (Å ) Mean isotropic ligand 2 in lipid-binding site (Å ) R.m.s.d. from ideal values (Å) Bond lengths (Å) Bond angles (°) Ramachandran Most favored regions (% Additional allowed regions (%) Disallowed regions (%)
10E8 Fab -T117v2-06:0 PG 50% PEG 200, 0.1 M Hepes pH 7.0 as above
10E8 Fab -T117v2-06:0 PA 50% PEG 400, 0.2M NaCl, 0.1 M CHES pH 9.5 as above
10E8 Fab -T117v2 0.1 M Hepes pH 7, 15% PEG 20,000 + 26% glycerol
SSRL 11-1 Pilatus 0.97945 110 1 P212121 55.00, 67.28,194.67 90.0, 90.0, 90.0 48.67-2.37 2.40-2.37 100,173 (5,406) 28,788 (1,461) 3.5 (3.7) 95.7 (98.1) 8.6 (70.2) 5.2 (40.6) 91.5 (62.7) 8.5 (1.8) 55.4
SSRL 12-2 Pilatus 0.97950 110 1 P212121 55.22, 67.26, 196.84 90.0, 90.0, 90.0 46.96-2.62 2.69-2.62 85,286 (4,009) 21,918 (1,055) 3.9 (3.8) 97.5 (96.7) 7.5 (66.6) 4.3 (37.4) 96.0 (82.2) 9.8 (2.1) 56.4
APS 23ID-B MARMosaic 300 1.03314 110 1 P21 41.10, 158.97, 99.69 90.0, 97.98, 90.0 47.14- 2.10 2.15-2.10 171,753 (11,873) 72,210 (5,086) 2.4 (2.3) 97.5 (91.9) 7.4 (63.0) 5.8 (48.1) 99.7 (74.5) 9.3 (1.6) 51.0
28,737 19.5 25.0
21,841 18.4 24.3
72,183 17.8 21.8
1 1 1 n/a 2 n/a 147
1 1 n/a 1 n/a 61
2 2 n/a n/a 17 1 405
62 70 70 / 69 106 (06:0 PG)
75 87 86 / 81 134 (06:0 PA)
34 53 53 / 50 59 (glycerol)
0.008 1.10
0.009 1.09
0.008 0.88
95.5 3.6 0.9
96.7 2.4 0.9
95.6 3.4 1.0
Values in parentheses correspond to the highest resolution shells
Rsym= Σhkl Σj = 1,n|〈Ihkl〉 - Ihklj|/Σhkl Σj = 1,n|Ihklj|, where the outer sum (hkl) is taken over the unique reflections
Rpim = Σhkl[1/(n-1)]
1/2
Σi=1,n|Ihkli - |/ Σhkl Σi = 1,n|Ihkli|
d
CC1/2 = Pearson Correlation Coefficient between two random half datasets
e
Rcryst = Σhkl||Fo,hkl| - k|Fc,hkl||/Σhkl|Fo,hkl|, where |Fo,hkl| and |Fc,hkl| are the observed and calculated structure factor amplitudes, respectively
f
Rfree , as for Rcryst, but for a set of reflections (5% of the total) omitted from refinement
n/a, not applicable
