TABLE 1.

Data collection and refinement statistics of TP0037 crystals

Parameter	Value(s)
PDB accession no.	7JP2
Data collection
Space group	P212121
Unit cell dimensions (Å)
a	72.7
b	94.7
c	101.4
α (°)	90
β (°)	90
γ (°)	90
Resolution (Å)	38.0–1.38 (1.40–1.38)a
Completeness (%)	99.5 (98.8)
Multiplicity	4.3 (4.3)
No. of unique reflections	143,109 (7,071)
Rmergeb	0.047 (0.296)
<I>/`ι>σI`/ι>	21.1 (3.3)
Wilson B (Å2)	8.3
Refinement
Resolution (Å)	38.1–1.38
No. of residues	661
No. of nonsolvent atoms	50
No. of solvent atoms	643
Maximum likelihood coordinate error (Å)	0.09
Average B-factors
Macromolecule (Å2)	12.69
Solvent (Å2)	22.83
R values
Rworkc	0.136
Rfreed	0.158
Ramachandran statistics
Outliers (%)	0.3
Most favored region (%)	98.3
RMSD
Bonds (Å)	0.005
Angles (°)	0.9

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

^b$R_{\text{merge}}={\displaystyle {\sum }_{\mathit{hkl}}{\displaystyle {\sum }_i\left|I_{h,i}-〈I_h〉\right|}}/{\displaystyle {\sum }_{\mathit{hkl}}{\displaystyle {\sum }_i{I}_{h,i}}}$ 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$R_{\text{work}}={\displaystyle {\sum }_{\mathit{hkl}}\left|\left|F_o\right|-\left|F_c\right|\right|}/{\displaystyle {\sum }_{\mathit{hkl}}\left|F_o\right|}$, where F_o and F_c are observed and calculated structure factor amplitudes, respectively.

^dR_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.