Data collection statisticsa
|
thaumatin (Frame 1-20) |
glucose isomerase (Frame 1-100) |
thioredoxin (Frame 1-10) |
Beamline |
|
P14 |
Wavelength [Å] |
|
0.96863 |
Space group |
P41212 |
I222 |
P42212 |
Unit cell parameters: a = b, c [Å] |
58.62, 151.48 |
93.91, 99.60, 103.04 |
58.45, 151.59 |
Number of crystals |
101 |
41 |
34 |
Total oscillation [°] |
10 |
10 |
10 |
Resolution [Å] |
30.1.1989 (1.95 – 1.89) |
30.1.1975 (1.80 – 1.75) |
30.3.2000 (3.20 – 3.00) |
Temperature [K] |
296 |
296 |
296 |
R p.i.m.b
|
7.5 (25.5) |
8.8 (28.0) |
9.1 (33.2) |
Measured reflections |
1553200 |
690000 |
1111196 |
Unique reflections |
21850 |
48942 |
44449 |
Average I/σ(I) |
6.07 (1.78) |
5.85 (1.66) |
4.08 (1.47) |
Mn(I) half-set correlation CC(1/2)
|
96.2 (72.2) |
95.8 (68.2) |
97.9 (75.3) |
Completeness [%] |
99.8 (100.0) |
100.0 (99.9) |
99.9 (100.0) |
Redundancy |
71.1 |
14.1 |
25 |
Refinement statistics
|
Resolution range [Å] |
1/30/1989 |
1/30/1975 |
3/30/2000 |
R/ Rfree [%] |
18.8/23.9 |
18.1/20.5 |
18.9/23.1 |
Protein atoms |
1550 |
3045 |
1129 |
Water molecules |
51 |
111 |
164 |
Ligand molecules |
20 |
0 |
0 |
Rms deviation |
|
|
|
Bond-length [Å] |
0.02 |
0.026 |
0.01 |
Bond angle [°] |
2.04 |
2.22 |
1.43 |
B factor [Å2] |
|
|
|
Protein |
22.6 |
20 |
50 |
Water |
25.1 |
27.1 |
29.7 |
Ligand |
20.4 |
|
|
Ramachandran plot analysis
|
Most favored regions [%] |
97.67 |
95.32 |
96.13 |
Allowed regions [%] |
2.44 |
4.16 |
3.64 |
Generously allowed regions [%] |
0.49 |
0.52 |
0.23 |
a: Values in parentheses are for the highest resolution shell. |
b: (), where I (hkl) is the mean intensity of the reflections hkl, Σhkl is the sum over all reflections and Σi is the sum over i measurements of reflection hkl. |