Table 1.
Data Collection and Refinement Statistics.
| TcGlcK-BENZ-GlcN | TcGlcK-CBZ-GlcN | TcGlcK-HPOP-GlcN | TcGlcK-DBT-GlcN | |
|---|---|---|---|---|
| Data Collection | ||||
| resolution limits (Å) | 50.0 - 2.40 | 50.0 - 2.50 | 50.0 - 2.10 | 50.0 - 1.90 |
| total/unique reflections | 136171/31494 | 105321/28549 | 160176/46434 | 251662/62066 |
| measured | ||||
| space group symmetry | P21 | P21 | P21 | P21 |
| unit cell dimensions | ||||
| a, b, c (Å) | 68.6, 78.8, 76.6 | 68.7, 79.0, 76.4 | 68.1, 80.0, 75.8 | 68.2, 78.7, 75.4 |
| α, β, γ (deg) | 90.0, 94.5, 90.0 | 90.0, 94.7, 90.0 | 90.0, 95.0, 90.0 | 90.0, 94.8, 90.0 |
| Rmergea,b | 0.079 (0.822) | 0.101 (0.694) | 0.067 (0.389) | 0.040 (0.440) |
| <I/σ(I)>a | 12.9 (1.4) | 13.26 (2.17) | 18.96 (2.86) | 26.73 (3.00) |
| completeness (%)a | 98.5 (92.0) | 99.8 (100) | 98.5 (97.4) | 99.1 (98.6) |
| Refinement | ||||
| reflections used in | 59783/3023 | 28332/1434 | 46407/2342 | 62037/3148 |
| refinement/test set | ||||
| Rworkc | 0.1929 | 0.1902 | 0.1905 | 0.1972 |
| Rfreed | 0.2564 | 0.2304 | 0.2368 | 0.2373 |
| protein chainse | 2 | 2 | 2 | 2 |
| protein residuese | 734 | 734 | 728 | 731 |
| protein atomse | 5696 | 5696 | 5654 | 5675 |
| solvent moleculese | 87 | 4 | 244 | 201 |
| ligand moleculese | 2 | 2 | 2 | 2 |
| Root Mean Square Deviationf | ||||
| bonds (Å) | 0.009 | 0.010 | 0.009 | 0.009 |
| angles (deg) | 1.30 | 1.20 | 1.20 | 1.20 |
| Wilson B-factorg (Å2) | 51 | 53 | 44 | 41 |
| Average B-factorsh (Å2) | ||||
| main chain | 43 | 79 | 42 | 53 |
| solvent | 32 | 60 | 40 | 48 |
| ligand | 31 | 73 | 38 | 48 |
| Ramachandran Plotf (%) | ||||
| allowed | 89.7 | 89.1 | 91.4 | 90.5 |
| additionally allowed | 10.0 | 10.8 | 8.5 | 9.4 |
| generously allowed | 0.3 | 0.2 | 0.2 | 0.2 |
| disallowed | 0.0 | 0.0 | 0.0 | 0.0 |
| PDB accession code | 5BRD | 5BRE | 5BRF | 5BRH |
a
Values in parenthesis are for the highest resolution shell.
b
Rmerge = Σ | I − 〈I〉| / Σ I, where I is the observed intensity, 〈I〉 is the average intensity calculated from replicate data.
c
R = Σ || Fo | − | Fc || / Σ | Fo | for reflections contained in the working set.
d
Rfree = Σ || Fo | − | Fc || / Σ | Fo | for 10% of reflections contained in the test set held aside during refinement. | Fo | and | Fc| are the observed and calculated structure factor amplitudes, respectively.
e
Per asymmetric unit cell.
f
Calculated using PROCHECK (59).
g
Calculated using POLYGON (60).
h
Calculated using MOLEMAN2 (61).