Table 1.
Data Collection | Full-length | Domain II (native) | Domain II (SeMet) |
---|---|---|---|
Wavelength (Å) | 1.05 | 0.97985 | 0.97893 |
Temperature (K) | 100 | 100 | 100 |
Space group | P4322 | C2 | C2 |
Unit cell parameters | |||
a, b, c (Å) | 60.0, 60.0, 311.5 | 136.3, 42.2, 88.3 | 134.9, 42.0, 89.1 |
α, β,γ (°) | 90, 90, 90 | 90, 106.3, 90 | 90, 106.3, 90 |
Resolution (Å)a | 50.0 – 2.4 (2.44 – 2.40) | 50.0 – 1.9 (1.97 – 1.90) | 50.0 – 2.0 (2.07 – 2.00) |
Reflections | |||
Unique | 23,437 (1,082) | 37,677 (1,846) | 29,850 (1,495) |
Completeness (%) | 99.2 (99.6) | 99.9 (72.7) | 89.9 (45.7) |
Redundancy | 4.9 (4.7) | 3.8 (3.7) | 6.2 (3.0) |
Mean I/σ(I) | 16.6 (2.0) | 13.3 (1.8) | 14.6 (2.1) |
Rsym(I)b | 7.4 (56.7) | 9.4 (78.8) | 8.6 (39.2) |
| |||
Phasing | |||
| |||
Resolution (Å) | 35.0 – 2.0 | ||
Heavy atom sites | 4 | ||
SHELXD CC/CCweakc | 56.5 / 26.9 | ||
SHARP overall figure of merit | |||
acentric / centric | 0.29 / 0.22 | ||
| |||
Refinement | |||
| |||
Resolution (Å) | 50.0 – 2.4 | 50.0 – 1.9 | |
Reflections | |||
Number | 23,437 | 35,358 | |
Completeness (%) | 95.4 | 92.7 | |
Test set (%) | 5 | 5 | |
Rworkd (%) | 22.0 | 18.1 | |
Rfreed (%) | 27.4 | 23.0 | |
ESU (Å)e | 0.31 | 0.25 | |
Contents of A.U.f | |||
Protein molecules / residues / atoms | 1 / 341/ 2763 | 2 / 386/ 3220 | |
Water oxygens | 27 | 204 | |
Acetate ions | - | 6 | |
Mean B-factors (Å2) | |||
Wilson | 56.1 | 22.5 | |
Protein | 76.0 | 33.4 | |
Water | 60.1 | 40.4 | |
Ramachandran plotg | |||
Preferred (%) | 94.1 | 99.2 | |
Allowed (%) | 4.1 | 0.8 | |
Disallowed (%) | 1.8 | 0 | |
RMSDh from target geometry | |||
Bond lengths (Å) | 0.006 | 0.009 | |
Bond angles (°) | 1.036 | 1.140 | |
Chirality (Å) | 0.067 | 0.087 | |
Dihedral angles (°) | 16.01 | 13.31 | |
PDB ID | 2XHC | 2XHA |
Data for the highest resolution shell in parentheses.
Rsym(I) = ΣhklΣi|Ii(hkl) − <I(hkl)> | / ΣhklΣi|Ii(hkl) |; for n independent reflections i observations of a given reflection; <I(hkl)> – average intensity of the i observations.
CC = [ΣwEoEcΣw −ΣwEoΣwEc]/{[ΣwEo2Σw−(ΣwEc)2] [ΣwEc2Σw−(ΣwEc)2]}½; w – weight (see http://shelx.uni-ac.gwdg.de/SHELX/shelx_de.pdf for full definitions).
R = Σhkl||Fobs| − |Fcalc|| / Σhkl|Fobs|; Rwork − hkl ∉ T; Rfree − hkl ∈ T; Rall – all reflections; T – test set.
ESU – estimated overall coordinate error based on maximum likelihood.
A.U. – asymmetric unit
According to (Lovell, et al., 2003)
RMSD – root-mean-square deviation