Table 1. X-ray diffraction data and... | Rockefeller University Press

Table 1.

X-ray diffraction data and refinement

Criteria	Nativelattice A	Se-SADlattice A		Se-MAD lattice B		RO0505376lattice C
			Se peak	Se inflection	Se remote
Wavelength (Å)	1.00695	0.97945	0.97945	0.9796	0.94957	1.03337
Space group	P2₁	P2₁		P2₁		P2₁
Cell a, b, c (Å)	137.8, 122.7, 158.1	136.9, 121.8, 157.8		158.4, 123.2, 240.6		127.6, 123.5, 154
α, β, γ (°)	90, 115.4, 90	90, 115.4, 90		90, 101.8, 90		90, 112.6, 90
Resolution (Å)	50-3.15	50-3.6		50-3.5		50-3.1
Reflections (total/unique)	310,175/82,079	410,287/105,656	873,259/114,453	433,115/114,453	433,092/114,412	286,405/79,083
Completeness (%)	99.3/99.5^a	98.9/99.0^a	99.9/99.9^a	99.9/99.9^a	99.9/99.8^a	98.8/97.8^a
I/s (I)	10.3/1.9^a	7.7/2.1^a	15.6/3.5^a	10.1/1.9^a	10.0/2.2^a	5.4/1.6^a
R_merge (%)^b	8.9/91.5^a	13.0/70.2^a	11.5/64.0^a	12.0/73.1^a	10.7/60.2^a	16.1/84.5^a
Refinement
R_work^c	0.220					0.197
R_free^d	0.251					0.231
RMSD
Bond (Å)	0.003					0.005
Angle (Å)	0.689					0.791
Complex/asymmetric unit	2	2		4		2
Ramachandran (percentage favored/allowed/outlier)^e	91.4/8.0/0.6					91.8/7.6/0.6
PDB accession no.	3V4P					3V4V

Criteria	Nativelattice A	Se-SADlattice A		Se-MAD lattice B		RO0505376lattice C
			Se peak	Se inflection	Se remote
Wavelength (Å)	1.00695	0.97945	0.97945	0.9796	0.94957	1.03337
Space group	P2₁	P2₁		P2₁		P2₁
Cell a, b, c (Å)	137.8, 122.7, 158.1	136.9, 121.8, 157.8		158.4, 123.2, 240.6		127.6, 123.5, 154
α, β, γ (°)	90, 115.4, 90	90, 115.4, 90		90, 101.8, 90		90, 112.6, 90
Resolution (Å)	50-3.15	50-3.6		50-3.5		50-3.1
Reflections (total/unique)	310,175/82,079	410,287/105,656	873,259/114,453	433,115/114,453	433,092/114,412	286,405/79,083
Completeness (%)	99.3/99.5a	98.9/99.0a	99.9/99.9a	99.9/99.9a	99.9/99.8a	98.8/97.8a
I/s (I)	10.3/1.9a	7.7/2.1a	15.6/3.5a	10.1/1.9a	10.0/2.2a	5.4/1.6a
R_merge (%)b	8.9/91.5a	13.0/70.2a	11.5/64.0a	12.0/73.1a	10.7/60.2a	16.1/84.5a
Refinement
R_workc	0.220					0.197
R_freed	0.251					0.231
RMSD
Bond (Å)	0.003					0.005
Angle (Å)	0.689					0.791
Complex/asymmetric unit	2	2		4		2
Ramachandran (percentage favored/allowed/outlier)e	91.4/8.0/0.6					91.8/7.6/0.6
PDB accession no.	3V4P					3V4V

Numbers correspond to the last resolution shell.

R_merge = Σ_h Σ_i |I_i (h) − < I(h) > |/Σ_h Σ_i I_i (h), where I_i (h) and < I(h) > are the ith and mean measurement of the intensity of reflection h.

R_work = Σ_h || F_obs (h)| − | F_calc(h)||/Σ h | F_obs (h)|, where F_obs (h) and F_calc (h) are the observed and calculated structure factors, respectively. No I/σ cutoff was applied.

R_free is the R value obtained for a test set of reflections consisting of a randomly selected 5% subset of the data set excluded from refinement.

Residues in favorable, allowed, and outlier regions of the Ramachandran plot as reported by MOLPROBITY (Davis et al., 2007).

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