Table 2.
Data collection and refinement statistics of the Glu-C66 → Gln QFR form C crystal
| Overall | Highest resolution shell | |
|---|---|---|
| Resolution range, Å | 30.0–3.10 | 3.29–3.10 |
| Rsym,* % | 6.0 | 26.0 |
| I/σ I | 11.9 | 2.0 |
| No. of reflections used (completeness) | 102,882 (80.8%) | 12,962 (61.7%) |
| In working set | 102,132 (80.1%) | 12,867 (61.0%) |
| In test set | 750 (0.7%) | 95 (0.7%) |
| Rfree,† % | 29.3 | 47.3 |
| Rcryst,‡ % | 28.5 | 48.0 |
| Luzzati coor. error,§ Å | 0.66 |
| No. of nonhydrogen atoms with occupancy > 0 in the model | 9,271 |
| Protein atoms | 9,077 |
| Heterogen atoms | 194 |
| Solvent atoms | 0 |
| B factor from Wilson plot, Å2 | 65.4 |
| Average B factor, Å2 | 86.2 |
| nobs/npar¶ | 1.57 |
| rms deviations from ideal values‖ | |
| Bonds, Å | 0.012 |
| Bond angles, ° | 1.6 |
| Torsional angles, ° | 22.5 |
| Improper torsional angles, ° | 1.73 |
*
Rsym = Σi,hkl | <I(hkl)> − Ii(hkl) | Σi,hkl Ii(hkl).
†
Rfree = Σhkl) ɛT | |Fo| − |Fc| |/Σhkl) ɛT |Fo|, where T is the test set (38).
‡
Rcryst = Σ(hkl) | |Fo| − |Fc| |/Σ(hkl) |Fo|.
§
Estimate of the mean coordinate error from a Luzzati plot (39).
¶
nobs = number of observed unique reflections used in the working set; npar = number of parameters necessary to define the model; this includes three parameters (x, y, z coordinates) per atom plus four (isotropic atomic B factors for the four NCS related atoms).