TABLE 1.
Crystallographic data collection and refinement statistics for RiAFP
| Crystal parameters | |
| Space group | P3121 |
| Unit cell dimensions (Å) | a = b = 46.46, c = 193.21 |
| Data collection | |
| Resolution (Å)a | 52.96-1.147 (1.18-1.147) |
| Number of reflections | |
| Total | 541,809b |
| Unique | 136,527b |
| Redundancy | 3.9 |
| Completeness (%) | 81.8% (8.3%) |
| Rmerge (%)c | 6.8% (20.1%) |
| I/σ | 10.93 (1.58) |
| Refinement statistics | |
| Reflections | 76,298d |
| Rwork (%)e | 12.76 |
| Rfree(%)f | 15.10 |
| Final model | |
| Nonhydrogen atoms | 2,322 |
| Riding hydrogens | 1,828 |
| SO42+ions | 4 |
| Glycerols | 3 |
| r.m.s.d.g | |
| Bond length (Å) | 0.006 |
| Bond angles (°) | 1.116 |
| PDB ID code | 4DT5 |
a At the reported resolution of 1.21 Å, completeness is 52.8%, Rmerge is 0.195, I/σ is 2.54 in the highest resolution shell (1.24–1.21 Å). The highest resolution shell statistics are in parentheses when applicable.
b Data were processed using XDS through the xia2 interface.
c Rmerge = <ΣhklΣj|Ij(hkl)-> − <I(hkl)>|>/<I(hkl)>, merging statistics for all symmetry-mates.
d Approximately 2-fold differences are due to unmerged and merged Friedel-mates.
e Rwork = Σhkl|Fobs(hkl) − Fcalc(hkl)|/Σhkl|Fobs(hkl), standard crystallographic R-factor.
f Rfree is the cross-validation R-factor for ∼5% of the total unique reflections that were randomly selected.
g r.m.s.d., root mean square deviation to ideal values.