| X-ray data collection |
| Space group |
P31
|
P31
|
| Cell dimensions (Å) |
a=60.9 |
a=61.2 |
| |
c=42.1 |
c=42.8 |
| |
|
Peak |
Inflection |
| Wavelength (Å) |
0.99184 |
0.91740 |
0.91706 |
| Resolution (Å) |
1.40 (1.44–1.40) |
1.69 (1.73–1.69) |
1.90 (1.95–1.90) |
| Number of measured reflectionsa
|
113,955 |
106,892 |
156,326 |
| Number of unique reflectionsa
|
34,179 |
39,569 |
27,160 |
| Multiplicitya
|
3.3 |
2.7 |
5.8 |
| Mean I/σ(I) |
20.6 (3.3) |
27.9 (5.5) |
41.9 (11.6) |
| Completeness (%) |
99.5 (99.6) |
98.6 (96.3) |
98.0 (82.7) |
| Anomalous completeness (%) |
|
98.0 (96.7) |
98.0 (87.2) |
| Anomalous multiplicity |
|
2.6 (2.4) |
5.7 (4.7) |
| Rmerge(%)b
|
2.7 (33.0) |
4.1 (28.1) |
2.6 (13.4) |
| Mosaicity (°) |
0.26 |
0.22 |
0.21 |
| Phasing |
| Figure of merit (SHELXE) |
|
0.709 |
|
| Pseudo free CC (SHELXE) (%) |
|
72.39 |
|
| Number of sites |
|
15 |
|
| Refinement |
| No. of reflections (test) |
34,177 (1,711) |
|
|
| Rcryst/Rfreec
|
16.4/19.5 |
|
|
| Protein atoms |
1585 |
|
|
| Solvent atoms |
266 |
|
|
| Other atoms |
5 |
|
|
| Protein residues with alternative conformations |
25 |
|
|
| r.m.s.d. bond length (Å) |
0.006 |
|
|
| r.m.s.d. bond angles (°) |
1.1 |
|
|
| Values in parentheses correspond to those from the highest-resolution cell. |
|
aFor the peak and inflection point data sets, each reflection constituting Friedel pairs has been counted separately. |
|
b, where (hkl) denotes the sum over all reflections and i the sum over all equivalent and symmetry-related reflections. |
|
c, where Fobs and Fcalc are observed and calculated structure factor amplitudes for reflections hkl. Rfree is equivalent to Rcryst, but is calculated using a 5% disjoint set of reflections excluded from the maximum likelihood refinement stages. |
