Table 1. Summary of crystallographic statistics.
| HNH-Pt | HNH | PCNA:PIP | PCNA:APIM | |
|---|---|---|---|---|
| Data collection | ||||
| Wavelength (Å)/beam line | 1.0721/I03 | 0.9174/I04-1 | 1.1402/I04 | 1.2822/I03 |
| Detector | Pilatus3 6M | Pilatus 2M | Pilatus 6M-F | Pilatus3 6M |
| Space group | P21 21 21 | P21 21 21 | P21 21 21 | P31 21 |
| a (Å) | 54.14 | 56.84 | 68.14 | 84.63 |
| b (Å) | 61.14 | 67.55 | 86.80 | 84.63 |
| c (Å) | 75.34 | 92.16 | 156.69 | 201.80 |
| α (°) | 90.00 | 90.00 | 90.00 | 90.00 |
| β (°) | 90.00 | 90.00 | 90.00 | 90.00 |
| γ (°) | 90.00 | 90.00 | 90.00 | 120.00 |
| Content of asymmetric unit | 2 | 2 | 3 | 3 |
| Resolution (Å) | 27.59–2.39 (2.45–2.39) | 54.48–2.00 (2.05–2.00) | 78.34–1.96 (2.01–1.96) | 73.29–2.45 (2.55–2.45) |
| Rsym (%)* | 6.6 (65.0) | 20.8 (186.2) | 8.4 (176.3) | 10.4 (129.7) |
| I/σ (I) | 15.4 (2.9) | 11.0 (1.4) | 20.2 (1.5) | 15.1 (2.0) |
| Completeness (%) | 99.7 (99.3) | 99.9 (99.7) | 100.0 (100.0) | 100.0 (100.0) |
| Redundancy | 6.4 (6.6) | 13.2 (11.9) | 13.0 (13.1) | 11.2 (9.7) |
| CC1/2 (%) | (81.5) | (52.2) | (56.6) | (56.5) |
| Number of unique reflections | 10,367 (748) | 24,666 (1,783) | 67,566 (4,503) | 31,686 (3,528) |
| Refinement | ||||
| Rcryst (%)† | 25.7 | 19.2 | 21.1 | 22.1 |
| Rfree (%)‡ | 30.5 | 23.6 | 25.9 | 26.4 |
| Rmsd bond length (Å) | 0.017 | 0.013 | 0.010 | 0.011 |
| Rmsd bond angle (°) | 1.87 | 1.50 | 1.40 | 1.42 |
| Number of atoms/ions | ||||
| Protein | 1,253 | 1,991 | 6,025 | 5,962 |
| Peptide | 0 | 0 | 286 | 255 |
| Water | 30 | 232 | 390 | 96 |
| Platinum | 7 | 0 | 0 | 0 |
| Zinc | 0 | 2 | 0 | 0 |
| Sodium | 0 | 0 | 4 | 0 |
| Average B factor (Å2) | ||||
| Protein | 64.3 | 30.3 | 42.2 | 67.3 |
| Peptide | NA | NA | 60.7 | 76.2 |
| Water | 59.5 | 38.3 | 46.6 | 56.2 |
| Platinum | 216.9 | NA | NA | NA |
| Zinc | NA | 23.7 | NA | NA |
| Sodium | NA | NA | 56.6 | NA |
| Ramachandran plot | ||||
| Favoured | 93.6 | 96.8 | 97.2 | 95.7 |
| Allowed | 5.7 | 3.2 | 2.7 | 3.9 |
| Disallowed | 0.7 | 0 | 0.1 | 0.4 |
APIM, AlkB homologue 2 PCNA Interacting Motif; HNH, His-Asn-His; NA, not applicable; PCNA, Proliferating Cell Nuclear Antigen; PIP, PCNA-Interacting Protein; Rmsd, root mean square deviation.
a Data for the highest resolution shell are given in parentheses.
*Rsym=Σ|/-</>|/Σ/, where / is measured density for reflections with indices hkl.
†Rcryst=Σ||Fobs|–|Fcalc||/Σ|Fobs|.
‡Rfree has the same formula as Rcryst, except that calculation was made with the structure factors from the test set.