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. 2014 Sep 8;9(9):e107309. doi: 10.1371/journal.pone.0107309

Table 1. Data collection and refinement statistics (PDB ID 4h87).

Data collection
Space group	P2₁2₁2₁
Unit cell	a = 34.8, b = 82.1, c = 82.5
Wavelength (Å)	0.97932
Resolution range (Å)	37.0-1.55
Highest resolution shell	1.63-1.55
No. observations	353,424
No. unique reflections	35,157
Completeness (%)^a	99.9 (99.9)
Mean I/σ (I)^a	27.4 (3.3)
R_merge on I^a (%)	4.8 (79.6)
R_meas on I^a (%)	5.1 (84.1)
R_pim on I^a (%)	1.6 (26.6)

^a

Highest resolution shell in parentheses.

^b

Percentage of residues in favored regions of Ramachandran plot (No. outliers in parenthesis).

^c

This value represents the total B that includes TLS and residual B components (Wilson B-value in parenthesis).

ESU = Estimated Standard Uncertainty in coordinates.

R_merge = Σ_hklΣ_i|I_i(hkl)-<I(hkl)>|/Σ_hklΣ_iI_i(hkl), R_meas(redundancy-independent R_merge) = Σ_hkl[N_hkl/(N_hkl-1)]^1/2Σ_i|I_i(hkl)-<I(hkl)>|/Σ_hklΣ_iI_i(hkl), and R_pim(precision-indicating R_merge) = Σ_hkl[1/(N_hkl-1)]^1/2Σ_i|I_i(hkl)-<I(hkl)>|/Σ_hklΣ_iI_i(hkl).

R_cryst = Σ| |F_obs|-|F_calc| |/Σ|F_obs|, where F_calc and F_obs are the calculated and observed structure factor amplitudes, respectively.

R_free = as for R_cryst, but for 5.0% of the total reflections chosen at random and omitted from refinement.