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Table 1: Crystallographic Data and Refinement Statistics
|
Dataset |
PPWD1 |
PPIL2B |
PPIC |
PPIG |
NKTR |
PPIE |
SDCCAG-10 |
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|
Spacegroup |
C 1 2 1 |
P 31 2 1 |
P 21 21 21 |
P 21 21 21 |
P 21 21 2 |
P 42 21 2 |
P 65 |
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|
Unit cell (Å) |
39.658, 39.893, 115.63 |
65.028, 65.028, 201.790 |
72.203, 123.802, 135.250 |
37.432, 65.504, 69.341 |
64.753, 72.786, 73.014 |
66.635, 66.635, 77.351 |
84.433, 84.433, 55.289 |
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|
Unit cell (°) |
90.00, 122.33, 90.00 |
90.00, 90.00, 120.00 |
90.00, 90.00, 90.00 |
90.00, 90.00, 90.00 |
90.00, 90.00, 90.00 |
90.00, 90.00, 90.00 |
90.00, 90.00, 120.00 |
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|
Data Collection |
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|
Beamline |
Rigaku FR-E |
Rigaku FR-E |
EAPS 19-BM |
Rigaku FR-E |
Rigaku FR-E |
Rigaku FR-E |
Rigaku FR-E |
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|
Wavelength |
1.54178 |
1.54178 |
0.97949 |
1.54178 |
1.54178 |
1.54178 |
1.54178 |
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|
Resolution |
23.20-1.65 |
30.0-1.65 |
36.4-1.90 |
30.0-1.80 |
20.0-2.0 |
40.0-1.61 |
24.7-1.75 |
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|
Unique Reflections |
59800 |
57395 |
95283 |
14841 |
23807 |
22683 |
22463 |
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|
Data Redundancy, -fold ** |
3.4 (2.6) |
5.6 (1.70) |
7.0 (7.0) |
4.0 (2.2) |
7.00 (6.50) |
4.2 (2.2) |
3.2 (3.2) |
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|
Completeness, % |
91.4 (63.1) |
94.4 (63.2) |
98.6 (97.8) |
90.0 (56.4) |
99.9 (98.7) |
97.3 (81.4) |
98.5 (98.2) |
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|
I/sigI |
34.86 (2.0) |
31.86 (1.7) |
25.5 (3.68) |
10.3 (1.1) |
15.2 (2.6) |
34.34 (6.30) |
9.2 (2.30) |
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|
Rsym *** |
0.036 |
0.055 |
0.078 |
0.148 |
0.146 |
0.041 |
0.136 |
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|
Refinement |
|||||||||
|
Resolution |
23.20?1.65 |
25.97-1.65 |
36.40-1.90 |
29.62-1.80 |
19.91-2.00 |
33.4-1.61 |
24.7-1.75 |
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|
Number of Reflections |
56773 |
54423 |
90042 |
14604 |
22557 |
21499 |
21296 |
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|
All Atoms (solvent) |
4259 (338) |
3527 (589) |
9659 (798) |
1449 (103) |
2988 (275) |
1480 (215) |
1516 (181) |
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|
R work (R free ) **** |
0.199 (0.245) |
0.158 (0.194) |
0.178 (0.225) |
0.217 (0.279) |
0.146 (0.198) |
0.162 (0.196) |
0.167 (0.181) |
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|
Rmsd bond length |
0.015 |
0.013 |
0.012 |
0.017 |
0.017 |
0.01 |
0.018 |
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|
Rmsd bond angle |
1.368 |
1.333 |
1.373 |
1.474 |
1.515 |
1.197 |
1.538 |
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|
Ramachandran Plot |
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|
Favoured, % |
94.46 |
97.6 |
97 |
98.3 |
96.3 |
96.9 |
98.2 |
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|
Allowed, % |
5.54 |
2.4 |
3 |
1.7 |
3.7 |
3.1 |
1.8 |
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|
Disallowed, % |
0 |
0 |
0 |
0 |
0 |
0 |
0 |
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|
PDB code |
2A2N |
1ZKC |
2ESL |
2GW2 |
2HE9 |
2R99 |
2HQ6 |
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|
Modeled Residues |
|
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|
Isomerase: |
482-646 |
271-457 |
32-212 |
7-179 |
6-177 |
138-301 |
|
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|
Other components: |
Glycerol |
Beta-Mercaptoethanol |
cyclosporin A, Zn, Ca, S0 4 |
UNX |
S0 4 |
|
Glycerol, Iodide |
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a Highest resolution shell is shown in parentheses.
b Rsym = 100 • sum(| I- < I >|) ⁄ sum(< I >), where I is the observed intensity and < I > is the average intensity from multiple observations of symmetry related reflections.
c R free value was calculatedwith 5% of the data.
