Table 2.

Data collection and refinement statistics of TnIYD structures

Process	Tyr bound to TnIYD	I-Tyr bound to TnIYD
PDB ID	6PZ0	6Q1L
Data collection
Space group	P212121	P212121
Unit Cell
a,b,c (Å)	42.88, 81.82, 103.75	42.86, 81.23, 103.90
α = β = γ (°)	90	90
Number of unique reflectionsa	34,678 (1965)	47,126 (2264)
Number of observed reflectionsa	225,230 (11,584)	211,852 (9484)
Resolution (Å)a	35.67–1.80 (1.84–1.80)	37.91–1.60 (1.63–1.60)
Rpim (%)a,b	4.3(13.8)	3.9 (38.0)
I/σa	15.1(5.1)	10.7 (2.1)
Completeness (%)a	99.8 (97.7)	96.9 (95.5)
Redundancya	6.5 (5.9)	4.5 (4.2)
Refinement
Rcryst (%)a,c	15.83 (16.63)	17.04 (22.607)
Rfree (%)a,c	20.10 (21.59)	20.26 (25.27)
Ramachandran analysis
Favored (%)	97.85	98.63
Allowed (%)	2.15	1.37
rmsd bonds	0.007	0.010
rmsd angles	1.051	1.3
Average B-factor for protein (Å2)	23.55	21.81
Average B-factor for water (Å2)	31.15	31.30
Average B-factor for ligands (Å2)	15.21	14.49

^aThe values in parentheses are for the highest resolution shell.

^b${\text{R}}_{\text{pim}}={\sum }_{\text{hkl}}\sqrt{\left(1/\left(n-1\right)\right)}\cdot {\sum }_{\text{i}}\left|{\text{I}}_{\text{i}}-\langle \text{I}\rangle \right|/{\sum }_{\text{hkl}}{\sum }_{\text{i}}{\text{I}}_{\text{i}}$, where I_i is the intensity of an individual reflection and <I> is the mean intensity obtained from multiple observations of symmetry-related reflections.

^c$R_{\text{cryst}}\text{ is }\sum \Vert F_o-F_c\Vert /\sum F_o$, where F_o is an observed amplitude and F_c a calculated amplitude; R_free is the same statistic calculated over a subset of the data that has not been used for refinement.