Table 1. Diffraction data and refinement statistics: aprataxin·GMP.
| Diffraction Data | |
| Space group | P21 |
| Cell dimensions | |
| a, b, c (Å) | 52.8, 72.5, 53.9 |
| α, β, γ (°) | 90.0, 111.3, 90.0 |
| Wavelength (Å) | 0.9795 |
| Resolution (Å) | 72.51−1.50 (1.58−1.50) |
| Reflections | |
| observed | 396152 (57362) |
| unique | 59945 (8750) |
| Rmergea | 0.070 (0.831) |
| Rmeasb | 0.076 (0.904) |
| Rpimc | 0.029 (0.353) |
| I/σI | 13.4 (2.5) |
| CC(1/2) d | 0.999 (0.811) |
| Completeness (%) | 99.0 (99.4) |
| Multiplicity | 6.6 (6.6) |
| Wilson B-factor | 18.2 |
| Refinement statistics | |
| Resolution (Å) | 50.26−1.50 (1.52−1.50) |
| Completeness | 98.9 (99.0) |
| Rwork/Rfreee | 15.7/19.1 |
| CC* d | 1.000 (0.923) |
| B-factors | |
| protein | 22.1 |
| ligands | 42.0 |
| solvent | 35.1 |
| RMS deviations | |
| Bond lengths (Å) | 0.014 |
| Bond angles (°) | 1.569 |
| Ramachandran plot | |
| Favored (%) | 98.0 |
| Outliers | none |
| Model contents | |
| Protomers/ASU | 2 |
| Protein residues | 392 |
| Water | 357 |
| Ligands/Ions | 1 GMP, 1 guanosine, 2 Zn2+, 1 glycerol |
| PDB ID | 4XBA |
Figures in parentheses refer to data in the highest resolution shell. Data collection statistics are from Scala (CCP4 suite), refinement and geometric statistics come from Phenix.Refine.
(a) Rmerge describes the spread of multiple observations of the intensity of the unique reflections.
(b) Rmeas (the redundancy-corrected Rmerge) indicates the precision of an individual intensity measurement independently of the multiplicity of that measurement.
(c) Rpim reports the precision of an averaged intensity measurement.
(d) CC(1/2) and CC* are statistics calculated for defining the high-resolution cutoff limits [CC(1/2)] and quality of the diffraction data in the context of the refined structure [CC*].
(e) Rfree set consists of ∼5% of data chosen randomly against which structure was not refined.