Data collection, phasing, and refinement statistics.
Native dataset | SeMet dataset | |
---|---|---|
Data collection | ||
Space group | P4322 | P4322 |
Cell dimensions | ||
a, b, c (Å) | 92.96, 92.96, 156 | 93.08, 93.08, 155.8 |
α, β, γ (°) | 90, 90, 90 | 90, 90, 90 |
Wavelength (Å) | 0.972 | 0.972 |
Resolution (Å)a | 34.65–2.54 (2.61–2.54) | 32.48–2.86 (2.93–2.86) |
No. unique reflectionsa | 23,299 (1,687) | 16,485 (1,172) |
Rsym or Rmergea | 0.097 (0.786) | 0.151 (0.869) |
Average I/Iσa | 30.8 (4.8) | 22.2 (4.5) |
CC1/2a | 1.000 (0.958) | 0.999 (0.939) |
Completeness (%)a | 99.8 (99.9) | 99.8 (99.7) |
Redundancya | 26.1 (27.4) | 25.7 (25.8) |
Refinement | ||
Rwork/Rfree | 21.6/24.4 | |
Ramachandranb | ||
Allowed | 100% | |
Favoured | 93.6% | |
MolProbity Scoreb | 1.60 (99th percentile) | |
No. atoms | ||
Protein | 3,495 | |
Water | 35 | |
Average B factor (Å2) | 54.8 | |
R.M.S deviation | ||
Bond length (Å) | 0.01 | |
Bond angles (°) | 1.15 |