Table 1. Data collection and refinement... | Rockefeller University Press

Table 1.

Data collection and refinement statistics

Parameter	MAIT–MR1-K43A–RL-6-Me-7-OH
Data collection
Temperature	100K
Space group	C2
Cell dimensions
a, b, c (Å)	215.91, 69.36, 142.83
α, β, γ (°)	90, 104.30, 90
Resolution (Å)	75.01-2.40 (2.53-2.40)
R_pim^a	7.9 (36.8)
I/σ₁	7.4 (2.1)
Completeness (%)	99.8 (99.9)
Total no. of observations	344,942 (50,778)
No. of unique observations	80,366 (11,654)
Multiplicity	4.3 (4.4)
Refinement statistics
R_factor (%)^b	17.9
R_free (%)^c	22.7
No. of atoms
Protein	12,417
Ligand	46
Water	334
Ramachandran plot (%)
Most favored	91.0
Allowed region	9.0
B factors (Å²)
Protein	35.4
Ligand	28.7
rmsd bonds (Å)	0.010
rmsd angles (°)	1.11

Parameter	MAIT–MR1-K43A–RL-6-Me-7-OH
Data collection
Temperature	100K
Space group	C2
Cell dimensions
a, b, c (Å)	215.91, 69.36, 142.83
α, β, γ (°)	90, 104.30, 90
Resolution (Å)	75.01-2.40 (2.53-2.40)
R_pima	7.9 (36.8)
I/σ₁	7.4 (2.1)
Completeness (%)	99.8 (99.9)
Total no. of observations	344,942 (50,778)
No. of unique observations	80,366 (11,654)
Multiplicity	4.3 (4.4)
Refinement statistics
R_factor (%)b	17.9
R_free (%)c	22.7
No. of atoms
Protein	12,417
Ligand	46
Water	334
Ramachandran plot (%)
Most favored	91.0
Allowed region	9.0
B factors (Å²)
Protein	35.4
Ligand	28.7
rmsd bonds (Å)	0.010
rmsd angles (°)	1.11

Values in parentheses refer to the highest resolution bin.

R_pim = Σ_hkl [1/(N − 1)]^1/2 Σ_i|I_{hkl, i} − <I_hkl>|/Σ_hkl <I_hkl>.

R_factor = (Σ||F_o| − |F_c||)/(Σ|F_o|) for all data except as indicated in footnote c.

5% of data was used for the R_free calculation.