Table 1.
Data reduction statistics. The simulated data were from the multi-conformer model. Space group, P43212; X-ray wavelength, 0.97934 Å, which is far from the Gd edge having a theoretical f ′ = −0.92, f ′′ = 6.7 electrons from Gd. Completeness and unique observations were calculated from the final merged reflection file using MTZDUMP 26. Total observation counts taken from XSCALE 20 or SCALA 26. Friedel mates were treated as symmetry-equivalent in scaling. Values in parentheses are for the outer resolution bin.
| Real | Simulated | Real | Simulated | |
|---|---|---|---|---|
| Data processing program | XDS | XDS | MOSFLM | MOSFLM |
| Cell dimensions a = b, c (Å) | 77.1, 38.7 | 77.2, 38.8 | 77.2, 38.8 | 77.2, 38.8 |
| Resolution (high-resolution bin) (Å) | 50–1.45 (1.54–1.45) | 50–1.45 (1.54–1.45) | 50–1.45 (1.53–1.45) | 50–1.45 (1.53–1.45) |
| I/σ(I) (high-resolution bin) | 18.0 (1.99) | 15.0 (1.15) | 16.6 (2.6) | 15.2 (1.2) |
| R-factor or Rmerge (%) | 4.5 (26.8) | 5.7 (55.5) | 6.0 (28.2) | 6.6 (67.5) |
| Rmeas (%) | 5.3 (35.4) | 6.7 (72.8) | 6.9 (37.3) | 7.6 (89.6) |
| CCa [26a] | 99.8 (86.0) | 99.8 (65.5) | 99.7 (88.8) | 99.8 (60.2) |
| Anomalous CC (%) | 69 (–) | 62 (–) | 46.7 (–) | 52.4 (–) |
| Completeness | 96.7 (86.7) | 96.4 (85.5) | 92.8 (62.3) | 92.7 (61.7) |
| Number of unique observations | 19 728 | 19 731 | 18 426 | 19 864 |
| Total number of observations | 119 744 | 120 037 | 117 173 | 117 945 |
| Redundancy | 6.1 (2.1) | 6.1 (2.2) | 6.0 (2.2) | 5.9 (2.1) |
| Wilson B factor | 18.3 | 18.8 | 14.1 | 14.4 |