TABLE 1.
Data collection, structure determination, and refinement statistics
| Native data set | |
| Space group | P1 |
| Unit cell dimensions | a = 57.83, b = 68.36, c = 86.78 Å; α = 70.45°, β = 88.16°, γ = 64.96° |
| Unique reflections | 54,973 |
| Resolution limits (Å) | 57.8–2.2 |
| Completeness (highest shell) | 96.2 (95.4) |
| Multiplicity | 5.4 (5.4) |
| Rsyma/Rpimb (highest shell) | 0.113 (0.836)/0.063 (0.394) |
| Mean I/σI (highest shell) | 11.5 (2.0) |
| SeMet data set | |
| Space group | P1 |
| Unit cell dimensions | a = 61.04, b = 63.94, c = 105.07 Å; α = 90.59°, β = 106.81°, γ = 118.65° |
| Unique reflections | 31,863 |
| Resolution limits (Å) | 44.9–2.8 |
| Completeness (highest shell) | 98.5 (98.5) |
| Multiplicity | 3.9 (3.9) |
| Rsyma/Rpimb (highest shell) | 0.176 (0.700)/0.103 (0.408) |
| Mean I/σIc (highest shell) | 7.5 (2.0) |
| Phasing statistics | |
| Number of sites | 24 |
| Figure of merit | 0.371 |
| Refinement | |
| Resolution limits (Å) | 41.7–2.2 |
| Number of working/test reflections | 53,561/1,371 |
| Number of protein/solvent atoms | 8,770/738 |
| Wilson B-factor (Å2) | 30.1 |
| Overall average B-factor (Å2) | 42.5 |
| Average B-factor individual domains (Å2) | b domains, 43.7/b′ domains, 41.4 |
| R factord (Rfree) | 0.170 (0.217) |
| Coordinate error (Å) | 0.29 |
| r.m.s.e deviations from ideal values | |
| Bond lengths (Å) | 0.007 |
| Bond angles | 1.070° |
| Dihedral angles | 15.64° |
| Planar groups (Å) | 0.005 |
| Ramachandran statisticsf | 97.61/2.11/0.28 |
a Rsym = ΣhklΣi|Ii − I|/ΣhklΣiI where Ii is the ith measurement and I is the weighted mean of all measurements of I.
b Rpim = Σhkl(1/(N − 1)1/2)Σi|Ii − I|/ΣhklΣiI where Ii is the ith measurement, I is the weighted mean of all measurements of I, and N is the redundancy of the data.
c I/σI indicates the average of the intensity divided by its standard deviation.
d Rcryst = Σhkl‖Fo| − |Fc‖/Σhkl|Fo| where Fo and Fc are the observed and calculated structure factor amplitudes, respectively. Rfree is the same as Rcryst for 5% of the data randomly omitted from the refinement.
e Root mean square.
f Ramachandran statistics indicate the fraction of residues in the favored (98%), allowed (>99.8%), and disallowed regions of the Ramachandran diagram as defined by Molprobity (31).