Table 3.

Crystallographic statistics for synaptotagmin-1 with bound SV2A peptide phosphorylated at Thr84

Structure/PDB code	SYT1–SV2A peptide/4v11
Data collection
Space group	P 1 21 1
Wavelength (Å)	1.54178
Unit-cell parameters
a, b, c (Å)	46.05, 41.43, 48.01
α, β, γ (°)	90.00, 96.59, 90.00
Resolution range (Å)a	31.28–1.95 (2.02–1.95)
n reflections	25874 (2156)
Unique reflections	13172 (1209)
Completeness (%)	99.0 (98.2)
Rmerge (within I+/I−)b	0.01496 (0.03459)
Multiplicity	2.0 (1.8)
Mean(I)/σ(I)	58.93 (23.39)
Model refinement
Rwork/Rfree (%)c,d	15.12/19.56 (12.91/19.38)
Wilson B (Å2)	10.0
Overall average B (Å2)	11.0
n protein residues (atoms)	160 (1286)
n ligands (atoms)	3 Ca2+, 1 glycerol (9)
n waters (atoms)	147 (147)
Ramachandran plot analysis
Favored regions	97%
Allowed regions	3%
Outliers	0%
Rms deviations
Bond lengths (Å)	0.007
Bond angles (Å)	1.004

^aValues in parentheses refer to the highest resolution shell.

^b$R_{\text{merge}}=\frac{{\displaystyle {\sum }_{hkl}{\displaystyle {\sum }_i\left|I_{hkl,i}-I_{hkl}\right|}}}{{\displaystyle {\sum }_{hkl}{\displaystyle {\sum }_i{I}_{hkl,i}}}}$, where I_hkl,i is the intensity of the ith measurement of reflection hkl and 〈I_hkl〉 is the mean value of I_hkl,i for all i measurements.

^c$R_{\text{merge}}=\frac{{\displaystyle {\sum }_{hkl}\left|F_{hkl}^{\text{obc}}-F_{hkl}^{\text{calc}}\right|}}{{\displaystyle {\sum }_{hkl}{F}_{hkl}^{\text{obc}}}}$, where F^obs is the observed structure factor, and F^calc is the calculated structure factor.

^dR_free is the same as R_work except calculated with a subset, 5%, of data that are excluded from the refinement calculations. The PDB accession code is 4V11.