Table 1.
Crystallographic statistics
|
Data collection |
|
|
|
| Space group |
P21 |
||
| Unit cell |
a=33.7 Å, b=77.5 Å, c=61.0 Å, β=100.01° |
||
| |
Peak |
Inflection |
Remote |
| Resolution (Å)a |
59.9–2.0 (2.11–2.0) |
60.0–2.0 (2.11–2.0) |
60.1–2.0 (2.11–2.0) |
| Wavelength (Å) |
0.97935 |
0.97950 |
0.97565 |
| Completeness (%)a |
100 (100) |
100 (100) |
100 (100) |
| Anomalous completeness (%)a |
99.6 (99.5) |
99.7 (99.5) |
99.7 (99.7) |
| Multiplicityb |
3.9 (1.9) |
3.9 (1.9) |
3.9 (1.9) |
| Unique reflections |
20,785 |
20,867 |
20,938 |
| <I>/σ(I)a |
8.6 (2.4) |
9.1 (2.0) |
9.2 (1.9) |
|
Rmeas (%)a,c |
16.0 (59.6) |
14.7 (69.8) |
14.7 (77.7) |
|
Phasing |
|
|
|
| Figure of meritd |
|
0.277 (0.628) |
|
|
Refinement |
|
|
|
| Rcryst/Rfree (%)e |
|
19.8/24.0 |
|
|
Geometry |
|
|
|
| R.m.s.d.f bonds/angles (Å, deg) | 0.014/1.40 | ||
aValues in parentheses are for the highest resolution shell.
bValues in parentheses are for the anomalous multiplicity.
c
and where nh is the multiplicity of reflection h.
dFirst value is after Shelxe and the value in parentheses after Resolve.
e
, where Fo and Fc are observed and calculated structure factors, respectively. Rfree is Rcryst calculated for a test set of randomly selected 5% of the data.
fRoot mean square deviations.