Table 1.

X-ray data collection, processing, and refinement statistics

Dataset	SAP05–SPL5ZnF SAD phasing	SAP05–SPL5ZnF refinement	SAP05–Rpn10vWA
Data collection
Diamond light source beamline	I04	I04	I04
Wavelength (Å)	1.2770	0.9795	0.9796
Detector	Eiger2 XE 16 M	Eiger2 XE 16 M	Eiger2 XE 16 M
Resolution range (Å)	70.27–2.90 (3.08–2.90)	82.51–2.20 (2.24–2.20)	68.60–2.17 (2.24–2.17)
Space group	P21	P21	P21
Cell parameters (Å/°)	a = 78.87, b = 165.33, c = 80.99, β = 109.62	a = 78.69, b = 165.02, c = 80.86, β = 109.65	a = 42.39, b = 68.60, c = 49.85, β = 92.78
Total no. of measured intensities	507,669 (18,366)	1,386,043 (69,812)	210,355 (18,117)
Unique reflections	75,200 (3,838)	98,262 (4,890)	15,199 (1,337)
Multiplicity	6.8 (4.8)	14.1 (14.3)	13.8 (13.6)
Mean I/σ(I)	9.2 (1.1)	10.4 (1.2)	10.9 (1.0)
Completeness (%)	98.7 (84.4)	100.0 (100.0)	100.0 (99.9)
R merge *	0.104 (1.004)	0.129 (2.029)	0.118 (2.599)
R meas †	0.112 (1.126)	0.134 (2.182)	0.122 (2.700)
CC ½ ‡	0.998 (0.797)	0.999 (0.791)	0.999 (0.436)
Wilson B value (Å2)	53.5	47.5	52.7
Refinement
Resolution range (Å)	–	74.21–2.20 (2.26–2.20)	49.84–2.17 (2.23–2.17)
Reflections: working/free§	–	93,364/4,855	14,486/687
R work ¶	–	0.223 (0.402)	0.198 (0.314)
R free ¶	–	0.251 (0.394)	0.252 (0.342)
Ramachandran plot: favored/allowed/disallowed (%)	–	99.0/1.0/0.0	99.0/4.0/0.0
R.m.s. bond distance deviation (Å)	–	0.008	0.007
R.m.s. bond angle deviation (°)	–	1.51	1.44
Mean B factor (Å2)	–	62.6	59.8
PDB accession code	–	8PFC	8PFD

^*$R_{\text{merge}} = {\mathrm{\Sigma }}_{hkl} {\mathrm{\Sigma }}_i\left|I_i\left(hkl\right)\mathit{-}\mathit{\langle }I\left(hkl\right)\mathit{\rangle }\right|/{\mathrm{\Sigma }}_{hkl} {\mathrm{\Sigma }}_i{I}_i\left(hkl\right)$.

^†$R_{\text{meas}}= {\mathrm{\Sigma }}_{hkl}{\left[N/\left(N-1\right)\right]}^{1/2}\times {\mathrm{\Sigma }}_i\left|I_i\left(hkl\right)\mathit{-}\langle I\left(\mathit{h}\mathit{k}\mathit{l}\right)\rangle \right|/{\mathrm{\Sigma }}_{hkl}{\mathrm{\Sigma }}_i{I}_i\left(hkl\right)$   , where $I_i\left(hkl\right)$   is the ith observation of reflection hkl, $〈I\left(hkl\right)〉$   is the weighted average intensity for all observations i of reflection hkl, and N is the number of observations of reflection hkl.

^‡CC_½ is the correlation coefficient between symmetry equivalent intensities from random halves of the dataset.

^§The dataset was split into “working” and “free” sets consisting of 95 and 5% of the data, respectively. The free set was not used for refinement.

^¶The R-factors R_work and R_free are calculated as follows: $R=\mathrm{\Sigma }\left(\left|F_{\mathit{obs}}\mathit{-}{F}_{\mathit{calc}}\right|\right)/\mathrm{\Sigma }\left|F_{\mathit{obs}}\right|$ , where $F_{obs}$ and $F_{calc}$ are the observed and calculated structure factor amplitudes, respectively.

Values in parentheses are for the outer resolution shell.