Table 1.
Data collection and refinement statistics.
| Case16 structure A | Case12 structure B | |
|---|---|---|
| Data collectiona | ||
| X-ray source | Swiss Light Source (PX2) | Rigaku FRE |
| Detector type | CCDCHESS-3072-SLS-PX2 225 mm | MAR345-2300-PSU-345 mm |
| Wavelength (Å) | 0.99990 | 1.54179 |
| Space group | P21212 | P21 |
| Cell dimensions | ||
| a, b. c (Å) | 92.5, 106.9, 43.3 | 46.4, 101.6, 82.2 |
| α, β, γ (deg) | 90.0, 90.0, 90.0 | 90.0, 91.5, 90.0 |
| Resolution | 92.50–2.35 (2.54–2.35) | 100.00–2.60 (2.71–2.60) |
| Rsym (%) | 8.8 (57.7) | 10.1 (51.7) |
| I/sig(I) (%) | 14.4 (3.3) | 12.0 (2.8) |
| Completeness (%) | 98.7 (90.1) | 99.8 (99.8) |
| Completeness (highest shell I/sig(I) > 3)(%) | 38.7 | 31.3 |
| Redundancy (%) | 6.9 (6.9) | 3.7 (3.7) |
| Number of observed reflections | 128,528 | 87,933 |
| Number of unique Reflections | 18,555 | 23,464 |
| Wilson Bfactor (Å2) | 49.6 | 41.9 |
| Refinementb | ||
| Resolution range (Å) | 70.01–2.35 (2.411–2.35) | 50.83–2.60 (2.667–2.60) |
| Completeness (%) | 99.94 (100.0) | 99.83 (99.77) |
| Number of reflections | 17.624 (1,278) | 22.288 (1,626) |
| R value | 0.1995 | 0.245 |
| R free | 0.2730 | 0.316 |
| R free test set size (%) | 5.0 | 5.0 |
| R value | 0.217 | 0.340 |
| R free | 0.348 | 0.453 |
| Number of atoms | 3169 | 6434 |
| Mean B (Å2) | 51.129 | 22.432 |
| PDB ID | 3077 | 3078 |
| Estimated coordinate error based on | ||
| R value | 0.380 | 0.939 |
| R free | 0.278 | 0.450 |
| ML | 0.212 | 0.376 |
| B ML (Å2) | 16.931 | 24.100 |
| Bond lengths (Å) | 0.022 | 0.015 |
| Bond angles (deg) | 1.978° | 1.726° |
a
Highest resolution shell is shown in parenthesis.
b
No sigma cutoffs.