High-resolution structure of a type IV pilin from the metal-reducing bacterium Shewanella oneidensis

BMC Structural Biology

Table 1 Data collection and processing statistics for the structure of Pil _Bac1 ΔN

Subset	Native
Crystallization condition	26% PEG 8,000, 0.1 M CHES pH 8.6, 0.15 M (NH₄)₂SO₄
Beamline	BL-14.2, BESSY-II, Helmholtz Zentrum Berlin, DE
Detector	Rayonix MX225
Wavelength (Å)	0.918409
Crystal to Detector Distance (mm)	150.0
Rotation/ Frame (°)	0.5
Number of Frames	200
Data Processing statistics
Resolution (Å)	48.23-1.67 (1.70-1.67)
Space group	I 2 2 2
Unit cell parameters (Å, °)	48.91, 96.46, 110.33; 90.0, 90.0, 90.0
No. of unique reflections	56,946 (4,148)
No. of total reflections	111,644 (8,093)
Multiplicity	1.96 (1.95)
Completeness (%)	97.0 (95.1)
R _merge ^a	0.039 (0.641)
R _r.i.m. ^b	0.054 (0.890)
Wilson B-factor (Å²)	23.12
Mean I/σI	13.3 (1.2)
CC_1/2	0.999 (0.578)
Refinement statistics
R _work	0.1798
R _free	0.2075
Number of non-hydrogen atoms modelled	1631
Number of non-hydrogen protein atoms	1406
Number of ligand atoms	6
Number of solvent molecules	219
R.M.S.D. from ideal values
Bonds (Å)	0.004
Angles (°)	1.101
Ramachandran
Favoured (%)	99
Outliers (%)	0
Clash Score	0.73
Average B-factor (Å²)	34.6
Average B-factor for protein (Å²)	33.7
Average B-factor for ligands (Å²)	61.4
Average B-factor for solvent molecules (Å²)	39.7

Data were processed with XDS [59]. The structure was determined and built and refined with Phenix and COOT [60,61]. Values in parentheses are given for the highest-resolution shell.
^a:R _merge = \( {\displaystyle \sum_{hkl}{\displaystyle \sum_i\left|Ii(hkl)-\overline{I(hkl)}\right|}}{\displaystyle \sum_{hkl}{\displaystyle \sum_iIi(hkl)}} \) [62]; ^b: R _.r.i.m. = \( {\displaystyle \sum_{hkl}{\left[N/\left(N-1\right)\right]}^{{\scriptscriptstyle \frac{1}{2}}}}{\displaystyle \sum_i\Big|}Ii(hkl)-\overline{I(hkl)}\Big|{\displaystyle \sum_{hkl}{\displaystyle \sum_iIi(hkl)}} \) [62].

ISSN: 1472-6807