Table 1. Data collection and refinement statistics.
| Data Collection and Refinement | IKK2(11–669)EE |
| Data collection | |
| X-ray source | APS 19ID |
| Wavelength (Å) | 0.97935 |
| Space group | P4122 |
| Unit cell (Å) | |
| a | 170.81 |
| b | 170.81 |
| c | 509.56 |
| Molecules/asymm. unit | 6 |
| Resolution range (Å)a | 30.0–3.98 (4.12–3.98) |
| R sym (%) | 13.9 (73.6) |
| Observations | 248,094 |
| Unique reflections | 63,535 |
| Completeness (%) | 96.2 (97.9) |
| <I/σ> | 6.3 (2.4) |
| Refinement | |
| Number of reflectionsb | 53,076 |
| R cryst (%) | 26.7 (37.6) |
| R free (%)c | 29.9 (39.3) |
| Protein atoms | 30,060 |
| R.m.s.d. | |
| Bond lengths (Å) | 0.0093 |
| Bond angles (°) | 1.08 |
| Ramachandran plot | |
| Favored | 65% |
| Allowed | 33% |
| Disallowed | 2% |
| MolProbity scored | 3.40 |
| PDB accession code | 4E3C |
a
Data in parentheses are for highest resolution shell.
b
Reflections with |F O|/σ<1.0 rejected.
c
Calculated against a cross-validation set of 3.8% of data selected at random prior to refinement.
d
Combines clashscore, rotamer, and Ramachandran evaluations in to a single score, normalized to the same scale as x-ray resolution [40].