Table 1. Summary of crystal parameters, data-collection and refinement statistics for BT2081 (PDB code 3hbz).
Values in parentheses are for the highest resolution shell.
| Space group | P3221 |
| Unit-cell parameters (Å) | a = 94.55, b = 94.55, c = 107.81 |
| Data collection | |
| Wavelength (Å) | 0.9785 |
| Resolution range (Å) | 29.8–2.05 (2.10–2.05) |
| No. of observations | 268747 |
| No. of unique reflections | 35437 |
| Completeness (%) | 99.9 (99.9) |
| Mean I/σ(I) | 16.7 (1.8) |
| Rmerge on I† (%) | 0.091 (0.75) |
| Model and refinement statistics | |
| Resolution range (Å) | 29.8–2.05 |
| No. of reflections (total) | 35400‡ |
| No. of reflections (test) | 1773 |
| Completeness (%) | 99.9 |
| Cutoff criterion | |F| > 0 |
| Rcryst§ | 0.159 |
| Rfree¶ | 0.191 |
| Stereochemical parameters | |
| Restraints (r.m.s.d. observed) | |
| Bond angles (°) | 1.60 |
| Bond lengths (Å) | 0.018 |
| Average isotropic B value (Å2) | 42.9†† |
| ESU‡‡ based on Rfree (Å) | 0.121 |
R
merge = 
.
Typically, the number of unique reflections used in refinement is slightly less than the total number that were integrated and scaled. Reflections are excluded owing to systematic absences, negative intensities and rounding errors in the resolution limits and unit-cell parameters.
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 5.0% of the total reflections chosen at random and omitted from refinement.
This value represents the total B that includes TLS and residual B components.