Table 1.
Data collection and refinement statistics.
CyRPA |
CyRPA/Fab |
|
|---|---|---|
Wavelength (Å) |
0.954 |
0.954 |
Resolution range (Å) |
36.45–3.09 (3.20–3.09)* |
38.34–2.44 (2.53–2.44) |
Space group |
P1 |
P212121 |
|
Unit cell a, b, c (Å) α, β, γ (°) |
68.7, 83.56, 95.32 96.76, 104.11, 115.20 |
79.95, 87.38, 145.14 90, 90, 90 |
Total no. reflections |
121042 (10425) |
228716 (19565) |
Unique no. reflections |
32250 (2919) |
38347 (3695) |
Multiplicity |
3.8 (3.6) |
6.0 (5.3) |
Completeness (%) |
0.98 (0.89) |
0.99 (0.97) |
<I/σ(I)> |
10.84 (1.73) |
14.54 (2.02) |
Wilson B-factor (Å2) |
71.27 |
54.65 |
Rmerge |
0.12 (0.86) |
0.081 (1.033) |
Rmeas |
0.14 (1.01) |
0.089 (1.137) |
CC1/2 |
0.99 (0.67) |
0.998 (0.72) |
CC* |
1.00 (0.90) |
1.00 (0.915) |
No. reflections used in refinement |
32240 (2917) |
38345 (3695) |
No. reflections used for Rfree |
1584 (148) |
1891 (173) |
Rwork |
0.1871 (0.3620) |
0.1887 (0.2916) |
Rfree |
0.2297 (0.4022) |
0.2115 (0.3000) |
No. non-hydrogen atoms |
10627 |
6045 |
macromolecules |
10614 |
5990 |
Ligands |
12 |
|
Protein residues |
1273 |
750 |
RMS bonds (Å) |
0.002 |
0.003 |
RMS angles (°) |
0.48 |
0.58 |
Ramachandran favored (%) |
95.2 |
97.4 |
Ramachandran allowed (%) |
4.8 |
2.6 |
Ramachandran outliers (%) |
0 |
0 |
Rotamer outliers (%) |
0.58 |
0.29 |
Clash score |
6.67 |
3.39 |
Average B-factor (Å2) |
82.87 |
68.03 |
Macromolecules |
82.91 |
68.15 |
Ligand |
n.a. |
68.68 |
Solvent |
45.20 |
51.99 |
No. TLS groups |
22 |
10 |
*Statistics for the highest-resolution shell are shown in parentheses.