Table 1.
Summary of data collection and refinement statistics
| S. loihica PHb1 | S. amazonesis PHb1 | E. sibiricum PHb2 | |
|---|---|---|---|
| Structure (PDB ID) | (3dcx) | (3hsa) | (3b77) |
| Beamline | SSRL BL 11-1 | SSRL 9-2 | ALS 8.2.2 |
| Space group | P212121 | P212121 | P4 |
| Unit cell parameters (Å) | |||
| a | 61.07 | 33.23 | 150.99 |
| b | 75.32 | 129.49 | 150.99 |
| c | 139.40 | 138.73 | 76.20 |
| Data collection | 3dcx-infl | 3hsa-peak | 3b77-infl |
| Wavelength (Å) | 0.9793 | 0.9792 | 0.9799 |
| Resolution range (Å) | 29.83–2.00 | 47.40–2.00 | 47.73–2.42 |
| No. of observations | 177,704 | 150,785 | 245,189 |
| No. of unique reflections | 43,831 | 41,702 | 65,459 |
| Completeness (%)a | 99.1 (97.9) | 98.9 (98.6) | 99.7 (99.8) |
| Mean I/σ (I)a | 13.9 (2.3) | 12.1 (2.6) | 10.6 (1.9) |
| Rsym on I (%)a | 6.7 (68.4) | 8.8 (49.3) | 8.1 (76.1) |
| Highest-resolution shell | 2.11–2.00 | 2.10–2.0 | 2.55–2.42 |
| Model and refinement statistics | |||
| Resolution range (Å) | 29.83–2.00 | 47.4–2.0 | 47.73–2.42 |
| Cutoff criteria | |F| > 0 | |F| > 0 | |F| > 0 |
| No. of reflections (total) | 43,782 | 41,641 | 65,460 |
| No. of reflections (test) | 2200 | 2115 | 3326 |
| Completeness (% total) | 98.9 | 98.5 | 99.7 |
| Rcryst | 18.4 | 19.1 | 21.4 |
| Rfree | 22.7 | 23.6 | 25.4 |
| Stereochemical parameters | |||
| Restraints (RMS observed) | |||
| Bond length (Å) | 0.014 | 0.015 | 0.015 |
| Bond angle (°) | 1.41 | 1.66 | 1.50 |
| Average isotropic B-valueb (Å2) | 35.4 | 27.5 | 65.6 |
| ESU based on Rfree (Å) | 0.16 | 0.17 | 0.24 |
| Chains/protein residues/atoms | 5/561/4481 | 5/585/4675 | 6/1106/8993 |
| Solvent molecules | 330 | 250 | 173 |
ESU, estimated overall coordinate error.
Rsym = ∑hkl∑i|Ii(hkl) − 〈I(hkl)〉|/∑hkl∑iIi(hkl).
Rcryst = ∑hkl||Fobs| − |Fcalc||/∑hkl|Fobs|, where Fcalc and Fobs are the calculated and observed structure factor amplitudes, respectively.
Rfree = as for Rcryst, but for 5.0% of the total reflections chosen at random and omitted from refinement.
a
Statistics for the highest-resolution shell are in parentheses.
b
This value represents the total B that includes TLS and residual B components.