Table 1.
Crystallographic data collection and refinement statistics.
| Data collection | R17_native | R17_KI_derivative 1 | R17_KI_derivative 2 | R17 (KI_ merged) | R17-CCL3 complex |
|---|---|---|---|---|---|
| Source | APS_23ID | ALS 4.2.2 | ALS 4.2.2 | ALS 4.2.2 | |
| Wavelength (Å) | 1.0 | 1.77 | 1.77 | 1.0 | |
| Resolution (Å) | 50–1.9(1.93–1.90) | 50–2.64(2.69–2.64) | 50–2.90(2.94–2.90) | 90–2.64 | 50–3.0(3.06–3.00) |
| # Observations | 281521 | 685862 | 641455 | 45751 | 826635 |
| Unique reflections | 45516 | 17071 | 13291 | 16547 | 26825 |
| Redundancy | 3(2.8) | 13.8(9.7) | 13.8(12.0) | 2.8(1.0) | 4.7(2.3) |
| I/σI | 20.8 (1.83) | 39.04 (3.05) | 26.9 (2.4) | 17.8 (2.7) | 7.4 (1.0) |
| Rmerge* | 5.2(65.4) | 6.8(83.1) | 11.7(100) | 2.1(100) | 11.2(100) |
| Completeness | 93.8(61.2) | 99.8(97.6) | 100(100) | 970(56.8) | 100(64.8) |
| Space group | P212121 | P212121 | P212121 | P212121 | I222 |
| Cell dimensions (Å) | 69.5, 75.8, 106.9 | 69.5, 75.3, 106.1 | 69.5, 76.0, 107.6 | 98.4, 109.4, 210.9 | |
| Phasing Statistics | |||||
| # iodides (SHELXD) | 14 | ||||
| FOM (centric) | 0.22 | ||||
| FOM (acentric) | 0.27 | ||||
| Phasing resolution | 46–3.10 | ||||
| Rcullis | 0.79 | ||||
| Refinement Statistics | |||||
| Resolution (Å) | 50–1.9 | 50–3.0 | |||
| (outer shell) (Å) | (1.94–1.89) | (3.08–3.0) | |||
| No. of reflections/No. in Rfree | 39897/2024 | 24120/1817 | |||
| Rcryst% | 18.44(22.3) | 21.52(32.9) | |||
| Rfree% | 22.08(34.2) | 27.40(45.5) | |||
| Rmsd bond lengths | 0.005 | 0.003 | |||
| Rmsd bond angles | 0.992 | 0.462 | |||
| Ramachandran favored (%) | 95.6 | 94.2 | |||
| Ramachandran outliers (%) | 0.0 | 0.0 | |||
| Average B-factor | 21.65 | 66.92 | |||
| PDBID | 4ZKQ | 4ZLT | |||
Numbers in parentheses refer to the highest resolution shell.
*
Rmerge = ∑jI – <I>j/∑<I>, where I is the intensity of each individual reflection