Table 1. Data-collection and processing statistics.
Crystal parameters | |
Space group | P41212 |
Unit-cell parameters (, ) | a = 57.69, b = 57.69, c = 172.60, = 90, = 90, = 90 |
Data collection | |
Resolution () | 47.962.10 (2.212.10) |
Wavelength () | 0.9763 |
R merge † (%) | 10.3 (50.6) |
R p.i.m. ‡ (%) | 4.3 (20.5) |
I/(I) | 13.5 (4.0) |
No. of unique reflections | 17928 |
Multiplicity | 6.7 (7.0) |
Completeness (%) | 100 (100) |
Refinement | |
Resolution () | 2.1 |
R § (%) | 0.206 |
R free ¶ (%) | 0.241 |
R.m.s.d. stereochemistry†† | |
Bond lengths () | 0.114 |
Bond angles () | 1.294 |
No. of protein atoms | 1857 |
No. of water molecules | 107 |
Average B factor (2) | 18.09 |
Ramachandran analysis‡‡ (%) | |
Favoured | 96.2 |
Allowed | 100.0 |
Disallowed | 0 |
R merge = , where I i(hkl) is the integrated intensity of a given reflection and I(hkl) is the mean intensity of multiple corresponding symmetry-related reflections.
R p.i.m. = , where I i(hkl) is the integrated intensity of a given reflection, I(hkl) is the mean intensity of multiple corresponding symmetry-related reflections and N is the multiplicity of a given reflection.
R = , where F o and F c are the observed and calculated structure factors, respectively.
R free is the same as R but calculated using 5% random data excluded from the refinement.
R.m.s.d. stereochemistry is the deviation from ideal values.
Ramachandran analysis was carried out using MolProbity (Davis et al., 2007 ▶).