Table 1.
Data collection and refinement statistics
| Data Set | L-Glu | L-Asp | L-Ser | L-Ala | L-Met | L-Phe |
|---|---|---|---|---|---|---|
| DATA COLLECTION | ||||||
| Space group | P21 | P21 | P21 | P21 | P21 | P21 |
|
Unit cell a, b, c (Å) α=γ, β |
55.4, 101.0, 56.7 90, 116.5 |
55.1, 100.4, 56.9 90, 116.4 |
55.4, 100.3,59.9 90, 117.4 |
55.4, 100.7, 56.7 90, 116.4 |
55.0, 100.5, 56.7 90, 116.2 |
55.5, 100.2, 56.8 90, 116.5 |
| Number per a.u. | 2 | 2 | 2 | 2 | 2 | 2 |
| Wavelength (Å) | 1.0000 | 1.0000 | 1.0000 | 1.0000 | 1.0000 | 1.0000 |
| Resolution (Å) a | 30 – 1.37 (1.39) | 40 – 1.66 (1.69) | 40 – 1.94 (1.97) | 40 – 1.72 (1.75) | 40 – 1.60 (1.63) | 40 – 1.92 (1.95) |
| Unique observations | 116416 | 65127 | 43189 | 58814 | 73025 | 42897 |
| Mean redundancy b | 3.8 (3.6) | 3.8 (3.8) | 3.8 (3.8) | 3.9 (3.8) | 3.7 (3.0) | 3.8 (3.8) |
| Completeness (%) b | 97.7 (95.2) | 100 (99.9) | 99.9 (98.7) | 99.0 (98.0) | 99.8 (97.5) | 100 (100) |
| Rmergebc | 0.043 (0.59) | 0.055 (0.58) | 0.050 (0.56) | 0.061 (0.57) | 0.044 (0.50) | 0.065 (0.70) |
| I/σ(I)b | 26.6 (2.0) | 22.3 (2.1) | 27.4 (2.4) | 23.1 (2.5) | 26.2 (2.0) | 21.6 (2.1) |
| REFINEMENT | ||||||
| Resolution (Å) | 29.5 – 1.37 | 35.8 – 1.66 | 35.1 – 1.94 | 29.5 – 1.72 | 29.5 – 1.60 | 29.5 – 1.92 |
| Protein atoms (AC) d | 3988 (310) | 3857 (89) | 3981 (209) | 3883 (115) | 3961 (171) | 3947 (135) |
| Ligand atoms | 20 | 18 | 14 | 12 | 18 | 24 |
| Cl− / glycerol atoms | 4 / 0 | 4 / 0 | 7 / 12 | 6 / 0 | 7 / 0 | 4 / 0 |
| Water atoms | 689 | 435 | 262 | 564 | 516 | 291 |
| Rwork / Rfree (%) e | 13.8 / 16.9 | 15.7 / 18.0 | 14.7 / 18.3 | 15.8 / 19.5 | 15.0 / 17.7 | 15.5 / 18.7 |
| rms deviations | ||||||
| Bond lengths (Å) | 0.014 | 0.010 | 0.012 | 0.011 | 0.010 | 0.011 |
| Bond angles ° | 1.47 | 1.27 | 1.30 | 1.28 | 1.25 | 1.28 |
| Mean B-Values (Å2) | ||||||
| Protein overall | 21.8 | 21.3 | 37.4 | 19.7 | 24.5 | 27.6 |
| MC / SC f | 19.8 / 23.6 | 18.8 / 23.9 | 34.5 / 40.2 | 17.1 / 22.5 | 22.2 / 26.8 | 24.6 / 30.8 |
| Ligand | 13.2 | 13.3 | 26.4 | 9.3 | 16.1 | 21.2 |
| Cl ions / glycerol | 23.3 / − | 22.1 / − | 40.7 / 44.6 | 24.1 / − | 25.1 / − | 25.6 / − |
| Water | 35.6 | 30.8 | 40.9 | 31.2 | 36.5 | 35.2 |
| Ramachandran % g | 98.3 / 0 | 98.3 / 0 | 98.1 / 0 | 98.3 / 0 | 98.6 / 0 | 98.1 / 0 |
| PDB ID Code | 4IO2 | 4IO3 | 4IO4 | 4IO5 | 4IO6 | 4IO7 |
a
Values in parenthesis indicate the low resolution limit for the highest-resolution shell of data.
b
Values in parenthesis indicate statistics for the highest-resolution shell of data.
c
Rmerge = (Σ| II - <II>|) / ΣI |II|, where <II> is the mean L over symmetry–equivalent reflections.
d
Alternate conformations
e
Rwork = (Σ ||Fo| − |Fc|| ) / Σ |Fo|, where Fo and Fc denote observed and calculated structure factors, respectively; 5% of the reflections were set aside for the calculation of the Rfree value.
f
Main chain / Side chain
g
Preferred / Disallowed conformation