|
Data set
|
EhCaBP1-Pb
|
EhCaBP1-Sr
|
EhCaBP1-Ba
|
|---|
|
Crystallographic Data
|
|
X-ray Source
|
MicroStar
|
Elettra
|
MicroStar
|
|
Wavelength (Å)
|
1.5418
|
1.0
|
1.5418
|
|
Space group
|
P63
|
P63
|
P63
|
|
Unit-cell parameters (Å)
|
a = 95.264
|
a = 95.429
|
a = 95.210
|
|
b = 95.264
|
b = 95.429
|
b = 95.210
|
|
c = 64.597
|
c = 63.973
|
c = 62.986
|
|
Resolution range (Å)
|
28.08-3.0
|
30-3.0
|
50-3.2
|
|
Rsym (%)
|
4.66 (36.4)
|
6.80 (45.4)
|
6.70 (62.8)
|
|
Completeness (%)
|
99.8 (100)
|
94.9 (96.8)
|
99.6 (98.7)
|
|
Observations (N)
|
24659
|
26059
|
28321
|
|
Unique observations (N)
|
6763
|
6442
|
5485
|
|
Redundancy
|
8.8 (8.1)
|
4.0 (4.0)
|
5.2 (4.4)
|
|
Average I/s (I)
|
15.2 (1.9)
|
18.81 (2.8)
|
15.4 (1.8)
|
|
Crystal mosaicity (º)
|
0.5
|
0.5
|
1.0
|
|
Refinement
|
|
Resolution (Å)
|
28.08-3.0
|
30-3.0
|
50-3.2
|
|
R-factor (%)
|
24.24
|
25.23
|
24.70
|
|
Free R-factor (%)
|
28.67
|
27.99
|
31.40
|
|
Mean B-factor(Å2)
|
71.80
|
95.18
|
122.09
|
|
Atoms (N) Protein/HA/ACT/water
|
996/4/2/45
|
1000/4/0/27
|
966/6/0/21
|
|
RMS deviations
|
|
Bonds (Å)
|
0.009
|
0.008
|
0.010
|
|
Bond angles (°)
|
1.7
|
1.2
|
1.3
|
|
Cross validated error
|
0.47
|
0.50
|
0.49
|
- HA = Heavy Atom, ACT = Acetate.
- Values in parentheses are for the highest resolution shell.
- Free R-factors were calculated with a subset of randomly selected reflections (10.7% for EhCaBP1-Pb, 9.4% for EhCaBP1-Sr and 4.4% for EhCaBP1-Ba complex).
