. 2021 Jul 22;4:899. doi: 10.1038/s42003-021-02419-0

Table 2.

Crystallographic data collection and refinement statistics.

Complex	pep-S342:14-3-3γΔC	pep-S448:14-3-3γΔC	Nedd4-2^335–455:14-3-3ηΔC
PDB ID	6ZBT	6ZC9	7NMZ
Wavelength (Å)	0.9184	0.9184	1.3418
Space group	R 3:H	R 3:H	C121
Unit-cell parameters
a, b, c (Å)	205.857 205.857 74.354	205.707 205.707 74.649	117.86 58.95 106.76
α, β, γ (°)	90.0 90.0 90.0	90.0 90.0 120.0	90 90.693 90
Asymmetric unit contents	Dimer of 14-3-3γΔC with bound phosphopeptide	Dimer of 14-3-3γΔC with bound phosphopeptide	Dimer of 14-3-3ηΔC with bound Nedd4-2 containing pSer³⁴² and pSer⁴⁴⁸
Resolution range (Å)^a	27.27 – 1.799 (1.864 – 1.799)	25.53 – 1.899 (1.967 – 1.899)	31.35 – 2.303 (2.385 – 2.303)
Unique reflections	108872 (10874)	92751 (9202)	32696 (3215)
Data multiplicity	5.81 (8.77)	5.84 (9.45)	4.73 (3.99)
Completeness (%)	99.88 (99.65)	99.76 (98.90)	99.85 (99.38)
〈I/σ(I)〉	25.82 (2.9)	20.39 (1.81)	19.68 (1.94)
R_meas^b	0.041 (0.597)	0.051 (1.038)	0.064 (0.655)
R_work	0.2101 (0.2973)	0.2119 (0.3793)	0.1994 (0.2432)
R_free^c	0.2404 (0.3240)	0.2394 (0.3915)	0.2350 (0.2915)
No. of protein atoms	7332	7393	3718
No. of ligand atoms	40	40
No. of waters	642	551	189
Average B factors (Å²)	36.20	44.80	43.92
Protein	35.65	44.47	44.03
Ligand	49.35	57.13
Water	41.72	48.36	41.82
R.m.s.^d deviations from ideal values
Bond lengths (Å)	0.003	0.004	0.003
Bond angles (°)	0.50	0.61	0.61
Ramachandran favored (%)	99.12	98.90	98.73
Ramachandran allowed (%)	0.88	1.10	1.27
Ramachandran outliers (%)	0	0	0

^aValues in parentheses are for the highest resolution shell.

^bR_meas = $\sum_{h k l} {N (h k l) / [N (h k l) - 1]}^{1 / 2} \times \sum_{i} ∣ I_{i} (h k l) - ⟨ I (h k l) ⟩ ∣ / \sum_{h k l} \sum_{i} I_{i} (h k l)$ , where I(hkl) is the intensity of reflection hkl, $⟨ I (h k l) ⟩ = \frac{1}{N (h k l)} \sum_{i} I_{i} (h k l)$ , and N(hkl) the multiplicity.

^cThe free R value (R_free) was calculated using 5% of the reflections, which were omitted from the refinement.

^dR.m.s., root mean square.