Table 2.
Data collection and refinement statistics
| Data set | CheYPhoB (pdb 3FGZ) | CheYCusR (pdb 3F7N) | CheYFixJ DctD (pdb 3FFX) | CheYSpo0F (pdb 3FFW) | CheYArcA (pdb 3FFT) |
|---|---|---|---|---|---|
| A. Data collection | |||||
| Space group | P212121 | P212121 | P212121 | P212121 | P212121 |
| Unit cell dimensions (Å) | a = b =53.5, c =161.9 | a = b =53.5, c =161.8 | a = b =53.5, c =161.8 | a = b =53.5, c =161.6 | a = b =53.5, c =161.7 |
| Resolution (Å) | 2.00 | 2.00 | 2.01 | 2.00 | 2.21 |
| No. of unique reflections | 31410 | 31381 | 31825 | 31409 | 23551 |
| Rsyma,b (%) | 6.5 (41.6) | 7.3 (33.1) | 7.9 (42.7) | 5.8 (33.3) | 9.9 (35.6) |
| Average redundancy | 6.6 | 4.6 | 4.7 | 4.0 | 3.7 |
| Completenessb | 97.2 (95.3) | 97.2 (88.7) | 99.7 (99.7) | 97.6 (99.5) | 97.5 (99.2) |
| Average I/(σ I)b | 16.8 (5.0) | 13.1 (5.0) | 11.5 (3.4) | 13.3 (3.4) | 8.1 (3.4) |
| B. Refinement | |||||
| No. of monomersc | 2 | 2 | 2 | 2 | 2 |
| No. of protein atoms in asymmetric unitd | 1979 (5) | 1984 (5) | 2026 (8) | 2016 (6) | 1964 (1) |
| No. of ligand atomse | 23 (0/2/2/2) 1 NH4 | 44 (2/4/2/2) | 55 (3/5/2/2) | 38 (2/3/2/2) | 44 (2/4/2/2) |
| No. of solvent molecules | 169 | 371 | 348 | 388 | 344 |
| Resolution range (Å) | 30 - 2.00 | 30 - 2.00 | 30 - 2.01 | 30 - 2.00 | 30 - 2.21 |
| No. of used reflections | 29778 | 29747 | 30163 | 29767 | 22311 |
| Rfactor (%)/Rfree (%)f,g | 19.6/22.0 | 17.1/21.9 | 17.8/21.0 | 16.2/20.6 | 16.1/20.3 |
| Average B factor (Å2) | 25.4 | 18.4 | 20.5 | 18.6 | 17.0 |
| RMS deviation from ideality bond length (Å)/angles (°) | 0.015/1.432 | 0.015/1.002 | 0.015/1.546 | 0.015/1.470 | 0.018/1.595 |
| Ramachandran plot Preferred/Allowed/Outliers (%) | 97.62/1.59/0.79 | 97.10/2.49/0.41 | 96.64/2.94/0.42 | 97.01/2.56/0.43 | 96.81/3.19/0.00 |
Wavelength (Å) for all data sets: 1.5418
a
Rsym = Σ|Iobs − Iavg|/ΣIavg.
b
Values in parentheses correspond to the highest resolution shell. Highest shell resolution range: CheYPhoB:2.07-2.00, CheYCusR:2.07-2.00, CheYFixJ DctD:2.08-2.01, CheYSpo0F:2.07-2.00, CheYArcA:2.29-2.21
c
Protein monomers per asymmetric unit
d
Values in parentheses correspond to number of residues with multiple conformations
e
In parentheses are numbers of sulfates/glycerols/BeF3−/Mn2+
f
R = Σ||Fobs|(hkl) − |Fcalc|(hkl)|Σ|Fobs|(hkl)
g
Test set is 5% of data in all structures