Table 1. Summary of crystal parameters, data-collection and refinement statistics for Bth-MACPF (PDB code 3kk7).
Values in parentheses are for the highest resolution shell.
| λ1 MADSe | λ2 MADSe | λ3 MADSe | |
|---|---|---|---|
| Space group | P212121 | ||
| Unit-cell parameters (Å) | a = 78.4, b = 127.2, c = 138.3 | ||
| Data collection | |||
| Wavelength (Å) | 0.9791 | 0.9184 | 0.9792 |
| Resolution range (Å) | 49.4–2.46 (2.59–2.46) | 48.0–2.80 (2.95–2.80) | 48.0–2.80 (2.95–2.80) |
| No. of observations | 342564 | 122453 | 121355 |
| No. of reflections | 49779 | 34098 | 33698 |
| Completeness (%) | 97.3 (94.2) | 98.2 (98.2) | 97.0 (99.7) |
| Mean I/σ(I) | 10.6 (2.3) | 7.3 (2.0) | 8.6 (2.6) |
| Rmerge on I† | 0.123 (0.75) | 0.153 (0.69) | 0.125 (0.52) |
| Model and refinement statistics | |||
| Resolution range (Å) | 49.4–2.46 | ||
| No. of reflections (total) | 49764 | ||
| No. of reflections (test) | 2514 | ||
| Completeness (%) | 97.3 | ||
| Data set used in refinement | λ1 MADSe | ||
| Cutoff criterion | |F| > 0 | ||
| Rcryst‡ | 0.209 | ||
| Rfree§ | 0.252 | ||
| Stereochemical parameters | |||
| Restraints (r.m.s.d. observed) | |||
| Bond lengths (Å) | 0.014 | ||
| Bond angles (°) | 1.47 | ||
| Average isotropic B value (Å2) | 40.2¶ | ||
| ESU†† based on Rfree (Å) | 0.27 | ||
| Protein residues/atoms | 1001/8046 | ||
| Solvent molecules | 244 | ||
†
R
merge = 
.
‡
R
cryst = 
− 
, where F
calc and F
obs are the calculated and observed structure-factor amplitudes, respectively.
§
R free is the same as R cryst but for 5% of the total reflections chosen at random and omitted from refinement.
¶
This value represents the total B that includes TLS and residual B components.