Table 1.

Data Collection, Phasing, and Refinement Statistics

Data set	holo‐TpMglB‐2WA	apo‐TpMglB‐2WA
PDB accession no.	6BGC	6BGD
Data collection
Space group	P1	C2221
Unit cell dimensions (Å)
a	44.257	75.834
b	61.592	110.199
c	70.350	89.304
α(°)	80.2	90.0
β (°)	77.6	90.0
γ (°)	72.7	90.0
Resolution (Å)	39.73–2.08 (2.12–2.08)a	37.9–1.47 (1.50–1.47)
Completeness (%)	91.8 (91.1)	95.4 (74.8)
Multiplicity	2.5 (2.3)	4.4 (4.2)
Unique reflections	36,146 (1816)	60,862 (2362)
R merge b	0.080 (0.315)	0.068 (0.386)
<I>/σ I	9.8 (2.1)	19.7 (2.7)
Wilson B (Å2)	19.8	10.4
Refinement
Resolution (Å)	39.73–2.08	37.9–1.47
No. residues	736	373
No. non‐solvent atoms	5561	2770
No. solvent atoms	221	466
Maximum‐likelihood coordinate error (Å)	0.22	0.1
Average B‐factors
Non‐solvent (Å2)	30.15	14.91
Ligand	16.87	N/A
Solvent (Å2)	25.94	28.59
R‐values
R work c	0.180	0.114
R free d	0.220	0.144
Ramachandran statistics
Outliers (%)	0.3	0.3
Most favored region (%)	97.3	97.9
r.m.s. deviations
Bonds (Å)	0.003	0.009
Angles (°)	0.698	1.264

^aNumbers in the parentheses are reported for the highest‐resolution shell of reflections.

^b $R_{\text{merge}}={\displaystyle {\sum }_{hkl}{\displaystyle {\sum }_i\hspace{0.17em}\left|I_{h,i}-〈I_h〉\right|/{\displaystyle {\sum }_{hkl}{\displaystyle {\sum }_i\hspace{0.17em}}}{I}_{h,i}}}$ where the outer sum (hkl) is over the unique reflections and the inner sum (i) is over the set of independent observations of each unique reflection.

^c $R_{\text{work}}={\displaystyle {\sum }_{hkl}\left|\hspace{0.17em}|F_{\mathrm{o}}|-|F_{\mathrm{c}}|\hspace{0.17em}\right|/{\displaystyle {\sum }_{hkl}\left|F_{\mathrm{o}}\right|}}$, where F _o and F _c are observed and calculated structure factor amplitudes, respectively.

^d R _free is calculated using the same formula as R _work, but the set hkl is a randomly selected subset (5%) of the total structure factors that are never used in refinement.