Table 2.

Crystallographic diffraction data and refinement statistics.

DOI: http://dx.doi.org/10.7554/eLife.20198.006

	TbAdoMetDC△26 monomer	TbAdoMetDC/prozyme heterodimer	TbAdoMetDC/prozyme heterodimer with CGP
Data collection
Space group	P212121 (No. 19)	P21 (No. 4)	P21 (No. 4)
Unit cell dimensions (Å, °)	a = 46.67, b = 75.64, c = 87.92	a = 81.30, b = 96.71, c = 99.58; β = 102.64	a = 81.13, b = 96.31, c = 98.48; β = 102.22
Wavelength (Å)	0.97935	0.97932	0.97934
Average mosaicity (°)	0.25	0.85	0.62
Resolution range (Å)	50–1.48 (1.51–1.48)*	50–2.40 (2.44–2.40)	50–2.42 (2.46–2.42)
Unique number of reflections	51,575	57,780	57,137
Average redundancy	9.4 (4.8)	6.9 (5.6)	4.0 (3.4)
Completeness (%)	98.2 (79.2)	99.5 (97.4)	99.4 (98.5)
Rr.i.m. (%) ‡	6.8	14.6	12.5
Rp.i.m. (%) §	2.2 (39.3)	5.5 (60.2)	6.1 (69.7)
<I /σI>	29.8 (1.4)	15.1 (1.3)	16.6 (1.7)
CC1/2 in the last resolution shell	0.68	0.60	0.53
CC* in the last resolution shell	0.90	0.87	0.83
Wilson B-factor (Å2) †	17.2	42.0	25.1
Refinement
Resolution range (Å)	36.2–1.48 (1.53–1.48)	37.9–2.41 (2.49–2.41)	32.4–2.42 (2.51–2.42)
Number of reflections Total/Rfree	51,476/2000 (4315/167)	57,703/2000 (5361/186)	55,801/1674 (5172/155)
Atoms (non-H protein/ligands/solvent)	2584/6/252	10,275/60/101	10,214/124/261
Protein residues (resolved/sequence)	314/344 ¶	1292/1390 ¶,**	1282/1390¶,**
Rwork (%)	15.8 (25.1)	22.8 (32.6)	21.3 (29.1)
Rfree (%)	20.0 (32.6)	27.1 (33.2)	25.5 (34.6)
RMSD bond length (Å)	0.008	0.002	0.002
RMSD bond angle (°)	1.0	0.46	0.48
Average B-factor (Å2) (protein/ligands/solvent)	24.9/20.8/32.3	56.2/56.3/40.2	40.6/56.2/28.9
Ramachandran plot (%) (favored/allowed/disallowed)	98.1/1.6/0.3††	96.4/3.6/0	96.9/3.1/0
Poor rotamers (%)	0.34	0.70	0.18
Clashscore	1.18	1.23	1.38

^* Numbers in parentheses correspond to the last resolution shell.

^† Maximum likelihood estimate of the overall B-value reported in Phenix.

^‡ Redundancy-independent merging R factor, ${\displaystyle {\mathrm{R}}_{r.i.m}={\sum }_{hkl}{\left\{N\left(hkl\right)/\left[N\left(hkl\right)-1\right]\right\}}^{1/2}\times {\sum }_i|I_{i\left(hkl\right)}-⟨I\left(hkl\right)⟩|/{\sum }_{hkl}{\sum }_i{I}_i\left(\mathrm{h}\mathrm{k}\mathrm{l}\right)}$ (Weiss, 2001).

^§ Precision-indicating merging R factor, ${\displaystyle {\mathrm{R}}_{\mathit{p}\mathit{.}\mathit{i}\mathit{.}\mathit{m}}={\sum }_{\mathit{h}\mathit{k}\mathit{l}}{\left\{1/\left[\mathit{N}\left(\mathit{h}\mathit{k}\mathit{l}\right)-1\right]\right\}}^{1/2}\times {\sum }_{\mathrm{i}}|{\mathit{I}}_{\mathit{i}\left(\mathit{h}\mathit{k}\mathit{l}\right)}\mathit{-}⟨\mathit{I}\left(\mathit{h}\mathit{k}\mathit{l}\right)⟩\mathit{|}\mathit{/}{\sum }_{\mathit{h}\mathit{k}\mathit{l}}{\sum }_{\mathit{i}}{\mathit{I}}_{\mathit{i}}\left(\mathrm{h}\mathrm{k}\mathrm{l}\right)}$ (Weiss, 2001).

¶ Residue count includes Pvl but ^** excludes the first Ser after Ulp1 cleavage site.

†† I168 is the only residue in the disallowed region of the Ramachandran plot.