Table 4. Data and refinement statistics for cubic insulin.

Raw data have been deposited in the Integrated Resource for Reproducibility in Macromolecular Crystallography (Grabowski et al., 2016 ▸; https://proteindiffraction.org) at https://doi.org/10.18430/m3.irrmc.5325.

Domain	1	2	Both	Detwinned
PDB code	6or0	6or0	6or0	6or0
Space group	I213	I213	I213	I213
a = b = c (Å)	78.03 (8)	78.03 (8)	78.03 (8)	78.03 (8)
Mosaicity (°)	0.33	0.33	0.33	0.33
Resolution (Å)	1.55	1.55	1.55	1.55
TWINABS data statistics
No. of data	202583	202218	29318	—
No. of unique data	11532	11502	19152	—
I/σ(I)	9.4	7.5	10.2	—
R int	0.0336	0.0382	0.0347	—
R r.i.m †	0.0345	0.0392	0.0352	—
Fractional contribution	0.581	0.419	—	—
Overall B factor from Wilson plot (Å2)	12.70	12.51	12.55	12.35
SHELXL refinement statistics
R1 [I > 4σ(I)]	0.112	0.109	0.128	0.158
Data used	21453	21417	42151	11668
Unique data used	11560	11531	11663	11668
Completeness (%)	97.4	97.2	98.3	98.4
No. of parameters	3855	3855	3855	3854
wR2 (all data)	0.305	0.301	0.350	0.386
R1 (after dispersion correction and merging)	0.140	0.131	0.163	0.168
k 2	0.428 (3)	0.414 (4)	0.420 (3)	—
R1(free) (all 588 data)	—	—	—	0.215
R1 (after dispersion correction and merging) against the detwinned data	0.173	0.174	0.164	—
Solvent content (%)	65	65	65	65
No. of non-H atoms
Protein	395	395	395	395
Water	34	34	34	34
R.m.s.d., bonds (Å)	0.0137	0.0136	0.0212	0.0102
R.m.s.d., angles (°)	2.40	2.52	3.11	1.95
Average B factors (Å2)
Main chain	16.67	16.76	16.67	16.35
Side chain and water	26.29	26.44	27.42	24.89
Ramachandran plot
Most favoured (%)	97.83	95.65	97.83	97.83
Allowed (%)	2.17	4.35	2.17	2.17
Outliers (%)	0.0	0.0	0.0	0.0

^†Calculated as [N/(N − 1)]^1/2 × R _int, where N is the data multiplicity.