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

Table 1.

Data collection and refinement statistics

Parameters (Data collection statistics)	SeMet OPA1-MGD
Data collection statistics
Cell parameters
a (Å)	77.9
b (Å)	77.9
c (Å)	171.5
α, β, γ (°)	90.0, 90.0, 90.0
Space group	P43212
Wavelength used (Å)	0.9798
Resolution (Å)	50.0–2.40 (2.49-2.40)^c
No. of all reflections	472,513 (19,636)
No. of unique reflections	21,509 (2,067)
Completeness (%)	99.9 (98.9)
Average I/σ(I)	20.56 (1.52)
Rmerge^a (%)	14.4(98.1)
Refinement statistics
No. of reflections used (σ(F) > 0)	19,817
Rwork^b (%)	21.2
Rfree^b (%)	25.9
r.m.s.d. bond distance (Å)	0.01
r.m.s.d. bond angle (°)	1.408
Average B-value (Å2)	34.7
No. of protein atoms	2,559
No. of ligand atoms	35
No. of solvent atoms	143
Ramachandran plot
res. in favored regions (%)	94.5
res. in allowed regions (%)	5.4
res. in outlier regions (%)	0.1

Parameters (Data collection statistics)	SeMet OPA1-MGD
Data collection statistics
Cell parameters
a (Å)	77.9
b (Å)	77.9
c (Å)	171.5
α, β, γ (°)	90.0, 90.0, 90.0
Space group	P43212
Wavelength used (Å)	0.9798
Resolution (Å)	50.0–2.40 (2.49-2.40)c
No. of all reflections	472,513 (19,636)
No. of unique reflections	21,509 (2,067)
Completeness (%)	99.9 (98.9)
Average I/σ(I)	20.56 (1.52)
Rmergea (%)	14.4(98.1)
Refinement statistics
No. of reflections used (σ(F) > 0)	19,817
Rworkb (%)	21.2
Rfreeb (%)	25.9
r.m.s.d. bond distance (Å)	0.01
r.m.s.d. bond angle (°)	1.408
Average B-value (Å2)	34.7
No. of protein atoms	2,559
No. of ligand atoms	35
No. of solvent atoms	143
Ramachandran plot
res. in favored regions (%)	94.5
res. in allowed regions (%)	5.4
res. in outlier regions (%)	0.1

Rmerge = ΣhΣl | Iih-Ih |/ΣhΣIIh where Ih is the mean of observations Iih of reflection h.

Rwork = Σ(||Fp(obs)|-|Fp(calc)||)/Σ|Fp(obs)|. Rfree is an R factor for a pre-selected subset (5%) of reflections that was excluded in the refinement.

Numbers in parentheses are corresponding values for the highest resolution shell.

Sharing Unavailable