Table 1 Crystallographic statistics for selenomethionine labelled and native protein crystals of BPSL1038.
Seleno methionine | Native | Native (soaked with 25 mM manganese) | |
|---|---|---|---|
Wavelength (Å) | 0.97972 | 0.97950 | 1.54187 |
Resolution range (Å) | 28.97–1.88 (1.92 –1.88) | 28.08–1.55 (1.58–1.55) | 47.73–2.05 (2.11–2.05) |
Space group | C2221 | C2221 | C2221 |
Unit cell | |||
a, b, c (Å) | 85.73, 115.89, 46.81 | 85.36, 115.63, 46.73 | 85.46, 115.54, 46.79 |
α, β, γ (˚) | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 |
Measured reflections | 123762 | 258112 | 90950 |
Unique reflections | 19376 | 33712 | 14932 |
Rsym | 0.096 (0.645) | 0.084 (0.563) | 0.130 (0.556) |
Rpim | 0.041 (0.312) | 0.031 (0.240) | 0.056 (0.312) |
CC (1/2) | 0.997 (0.826) | 0.996 (0.896) | 0.991 (0.810) |
Mean I/σI (I) | 13.4 (2.4) | 12.3 (2.9) | 9.7 (2.3) |
Multiplicity | 6.4 (5.0) | 7.7 (5.3) | 6.1 (4.1) |
Mosaicity (˚) | 0.09 | 0.30 | 0.57 |
Completeness (%) | 99.6 (94.6) | 99.1 (89.8) | 99.9 (99.6) |
Refinement statistics | |||
Rcryst, Rfree (%) | 14.3, 17.5 | 11.8, 15.7 | 21.8, 25.8 |
No. of molecules per asymmetric unit | 2 | 2 | 2 |
No. of water molecules | 158 | 161 | 213 |
No. of beta-mercaptoethanol molecules | 6 | - | - |
No. of Sodium ions | 2 | 1 | 1 |
Root mean square deviation from ideal values (r.m.s.d.) | |||
Bond length (Å) | 0.019 | 0.022 | 0.016 |
Bond angle (°) | 2.10 | 2.05 | 1.715 |
Ramachandran plot statistics | |||
Favoured (%) | 94.8 | 95.3 | 98.5 |
Allowed regions (%) | 5.2 | 4.7 | |
Outliers (%) | 0 | 0 | 1.1 |
Average B factors (All atoms) | 33.9 | 29.4 | 21.48 |
Deposited structure factors and coordinates | PDB Id: 7VXT | PDB Id: 7VXR | |
