Table 4 Data collection and refinement statistics.
Structure | WoA-P121+Asp | WoA-P121+Glu | WoA-S121+Asp | WoA-S121+Glu |
---|---|---|---|---|
PDB codes | 5K3O | 5K45 | 5K4G | 5K4H |
Data collection statistics | ||||
X-ray source and detector | LS-CAT ID-F MARCCD 225 | LS-CAT ID- MARCCD 225 | LS-CAT ID-G MARCCD 300 | LS-CAT ID-F MARCCD 225 |
Wavelength (Ã…) | 0.97872 | 0.97872 | 0.97857 | 0.97872 |
Temperature (K) | 100 | 100 | 100 | 100 |
Resolution a (Å) | 1.70 (1.80–1.70) | 1.63 (1.72–1.63) | 1.60 (1.70–1.60) | 2.00 (2.11–2.00) |
Number of Reflections | ||||
 Observed | 522675 (82583) | 577093 (74926) | 522360 (83306) | 294724(46009) |
 Unique | 139440 (22086) | 155380 (21426) | 166478 (26952) | 148378 (23525) |
Completeness (%) | 98.8 (97.2) | 96.1 (82.5) | 97.5 (98.2) | 94.2 (92.6) |
Rsym (%) | 6.5 (71.8) | 9.4 (77.7) | 4.2 (42.9) | 5.4 (49.4) |
Average I/σ(I) | 16.37 (2.17) | 16.37 (2.17) | 17.99 (3.17) | 11.85 (1.69) |
Space group | C 2 | C 2 | C 2 | P 1 |
Unit cell (Ã…): a, b, c | 144.76, 71.46, 141.50 90.00 118.07 90.00 | 145.81, 70.96, 142.28 90.00 118.08 90.00 | 146.09, 71.20, 142.60 90.00 118.00 90.00 | 63.54, 84.18, 120.55 87.22 77.76 70.84 |
Wilson B-factors (Ã…2) | 21.3 | 27.9 | 19.3 | 29.0 |
Refinement statistics | Â | |||
Refinement program | REFMAC5 | REFMAC5 | REFMAC5 | REFMAC5 |
 Rcryst (%) | 17.54 | 16.26 | 16.63 | 18.10 |
 Rfree (%) | 20.67 | 19.75 | 20.15 | 22.02 |
Resolution range (Å) | 30.00–1.70 | 30.00–1.63 | 30.00–1.60 | 30.00–2.00 |
Protein molecules per a.u. | 4 | 4 | 4 | 8 |
Number of atoms: | ||||
 Protein |  | |||
 (ProtA, protB, protC, protD) | 2452, 2452, 2452, 2452 | 2452, 2452, 2452, 2452 | 2450, 2450, 2450, 2450 | 2443, 2390, 2407, 2378 |
 (ProtE, protF, protG, protH) | ----, ----, ----, ---- | ----, ----, ----, ---- | ----, ----, ----, ---- | 2396, 2403, 2443, 2428 |
 Water molecules | 928 | 1485 | 1361 | 1567 |
 Asp molecules | 4 | ---- | 4 | ---- |
 Glu molecules | ---- | 4 | ---- | 8 |
R.m.s. deviation from ideal: | Â | |||
 Bond length (Å) | 0.019 | 0.018 | 0.019 | 0.013 |
 Bond angles (°) | 1.78 | 1.75 | 1.89 | 1.58 |
Average B-factors (Ã…2) | 26.9 | 28.3 | 26.9 | 36.9 |
 Protein | ||||
(ProtA, protB, protC, protD) | 27.9, 27.0, 26.3, 24.2 | 28.4, 27.8, 26.4, 25.1 | 24.9, 24.1, 22.5, 20.5 | 35.8, 41.6, 37.5, 32.4 |
(ProtE, protF, protG, protH) | ----, ----, ----, ---- | ----, ----, ----, ---- | ----, ----, ----, ---- | 35.0, 36.7, 40.8, 34.7 |
 Water molecules | 32.5 | 37.2 | 32.6 | 38.0 |
 Asp molecules | 25.4, 24.3, 27.6, 22.5 | ----, ----, ----, ---- | 30.3, 28.2, 32.1, 25.8 | ----, ----, ----, ---- |
 Glu molecules | ----, ----, ----, ---- | 37.4, 35.7, 35.7, 34.9 | ----, ----, ----, ---- | 43.9, 56.1, 44.9, 41.9 |
 |  |  |  | 47.5, 52.3, 50, 45.1 |
Ramachandran plot statistics (%) | ||||
 Most favored regions | 96.45 | 96.36 | 96.97 | 96.11 |
 Additionally allowed regions | 2.63 | 2.77 | 2.40 | 3.26 |
 Outlier regions | 0.93 | 0.87 | 0.62 | 0.63 |