Table 1. Summary of crystal parameters, data-collection and refinement statistics for BT1062 (PDB code 3gf8).
Values in parentheses are for the highest resolution shell.
| λ1 MAD-Se | λ2 MAD-Se | λ3 MAD-Se | |
|---|---|---|---|
| Space group | P41212 | ||
| Unit-cell parameters (Å) | a = 106.9, c = 79.1 | ||
| Data collection | |||
| Wavelength (Å) | 0.9793 | 0.9116 | 0.9792 |
| Resolution range (Å) | 29.7–2.2 (2.26–2.20) | 29.6–2.2 (2.26–2.20) | 29.7–2.2 (2.26–2.20) |
| No. of observations | 98494 | 94479 | 94046 |
| No. of reflections | 23880 | 23862 | 23868 |
| Completeness (%) | 99.9 (99.9) | 99.9 (100) | 99.9 (99.8) |
| Mean I/σ(I) | 10.8 (1.8) | 11.6 (2.2) | 10.5 (1.6) |
| Rmerge on I† | 0.11 (0.72) | 0.10 (0.65) | 0.11 (0.80) |
| Rmeas on I‡ | 0.13 (0.82) | 0.11 (0.75) | 0.13 (0.93) |
| Model and refinement statistics | |||
| Resolution range (Å) | 29.2–2.2 | ||
| No. of reflections (total) | 23827 | ||
| No. of reflections (test) | 1220 | ||
| Completeness (%) | 99.8 | ||
| Data set used in refinement | λ2 MAD-Se | ||
| Cutoff criterion | |F| > 0 | ||
| Rcryst§ | 0.191 | ||
| Rfree¶ | 0.229 | ||
| Stereochemical parameters | |||
| Restraints (r.m.s. observed) | |||
| Bond lengths (Å) | 0.016 | ||
| Bond angles (°) | 1.52 | ||
| Average isotropic B value†† (Å2) | 37.6 | ||
| ESU‡‡ based on Rfree value (Å) | 0.17 | ||
| Protein residues/atoms | 284/2321 | ||
| Solvent molecules | 175 | ||
R
merge = 
.
R meas is the redundancy-independent R merge (Diederichs & Karplus, 1997 ▶; Weiss & Hilgenfeld, 1997 ▶).
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.