TABLE 1.
Summary of data collection and refinement statistics
Values in parentheses correspond to the highest resolution shell.
| IcaBAd23–280Δloop Crystal 1 | IcaBAd23–280Δloop Crystal 2 | |
|---|---|---|
| Data collection | ||
| Beamline | NSLS X29 | NSLS X29 |
| Wavelength (Å) | 1.075 | 1.075 |
| Space group | I4 | I4 |
| Unit-cell parameters (Å) | a = b = 84.6, c = 71.4 | a = b = 84.5, c = 71.9 |
| Resolution (Å) | 50.00-2.25 (2.35-2.25) | 50.00-1.70 (1.76-1.70) |
| Total no. of reflections | 173,478 | 411,607 |
| No. of unique reflections | 12,020 | 28,034 |
| Redundancy | 14.7 (10.6) | 14.7 (14.6) |
| Completeness (%) | 98.1 (84.7) | 100 (100) |
| Average I/σ(I) | 16.6 (2.8) | 60.5 (5.1) |
| Rmerge (%)a | 17.6 (59.5) | 8.8 (57.8) |
| Refinement | ||
| Rworkb/Rfreec | 20.3/23.1 | |
| No. of atoms | ||
| Protein | 1861 | |
| Zn2+ | 1 | |
| Chloride | 1 | |
| Water | 132 | |
| Average B-factors (Å2)d | ||
| Protein | 45.0 | |
| Zn2+ | 31.9 | |
| Chloride | 39.6 | |
| Water | 44.2 | |
| Root mean square deviation | ||
| Bond lengths (Å) | 0.006 | |
| Bond angles (°) | 1.09 | |
| Ramachandran plotd | ||
| Total favored (%) | 96.0 | |
| Total allowed (%) | 99.1 | |
| Disallowed (%) | 0.9 | |
| Coordinate error (Å)e | 0.22 | |
| PDB code | 4WCJ | |
a Rmerge = ΣΣ|I(k) − 〈I〉|/ΣI(k), where I(k) and 〈I〉 represent the diffraction intensity values of the individual measurements and the corresponding mean values. The summation is over all unique measurements.
b Rwork = Σ‖Fobs| − k|Fcalc‖/|Fobs|, where Fobs and Fcalc are the observed and calculated structure factors, respectively.
c Rfree is the sum extended over a subset of reflections (7%) excluded from all stages of the refinement.
d As calculated using MolProbity (62).
e Maximum-Likelihood Based Coordinate Error, as determined by PHENIX (34).