Table 1.
Crystallographic data collection and refinement statistics.
| CrTRXf2 | CrTRXh1 | |
|---|---|---|
| Wavelength (Å) | 0.9762 | 0.9677 |
| Resolution range | 42.85–2.01 (2.082–2.01) | 36.42–1.378 (1.427–1.378) |
| Space group | I 2 2 2 | P 31 2 1 |
| Unit cell | 65.383 97.475 139.545 90 90 90 | 48.76 48.76 143.97 90 90 120 |
| Total reflections | 57,413 (5796) | 83,812 (8115) |
| Unique reflections | 29,702 (2973) | 41,955 (4085) |
| Multiplicity | 1.9 (2.0) | 2.0 (2.0) |
| Completeness (%) | 98.74 (99.80) | 99.80 (98.81) |
| Mean I/sigma (I) | 6.69 (0.95) | 25.45 (3.98) |
| Wilson B-factor | 34.89 | 16.29 |
| R-merge | 0.0697 (0.7309) | 0.01107 (0.1238) |
| R-meas | 0.09857 (1.034) | 0.01565 (0.1751) |
| R-pim | 0.0697 (0.7309) | 0.01107 (0.1238) |
| CC1/2 | 0.997 (0.485) | 1 (0.968) |
| CC * | 0.999 (0.808) | 1 (0.992) |
| Reflections used in refinement | 29,749 (2970) | 41,938 (4085) |
| Reflections used for R-free | 1998 (200) | 2095 (204) |
| R-work | 0.2262 (0.3131) | 0.1812 (0.2281) |
| R-free | 0.2638 (0.3606) | 0.2168 (0.2690) |
| CC (work) | 0.951 (0.709) | 0.964 (0.914) |
| CC (free) | 0.915 (0.649) | 0.946 (0.940) |
| Number of non-hydrogen atoms | 2764 | 2033 |
| Macromolecules | 2585 | 1638 |
| Solvent | 179 | 395 |
| Protein residues | 318 | 222 |
| RMS (bonds) | 0.008 | 0.005 |
| RMS (angles) | 0.97 | 0.77 |
| Ramachandran favored (%) | 98.34 | 98.17 |
| Ramachandran allowed (%) | 1.33 | 1.83 |
| Ramachandran outliers (%) | 0.33 | 0.00 |
| Rotamer outliers (%) | 0.34 | 0.60 |
| Clashscore | 5.18 | 4.24 |
| Average B-factor | 39.23 | 19.69 |
| Macromolecules | 39.04 | 17.65 |
| Solvent | 42.01 | 28.15 |