Table 1. Data collection and refinement statistics a .
Wild-type | E295Q/sucrose | D241A/glucose | |
---|---|---|---|
PDB ID | 4HOW | 4HPH | 4HOZ |
Data Collection
| |||
Resolution range (Å) | 45.1-1.70 | 35.0-1.70 | 31.8-2.00 |
(1.76-1.70) | (1.76-1.70) | (2.07-2.00) | |
Space group | P212121 | P212121 | P212121 |
a, b, c (Å) | 58.9, 81.3, 138.0 | 58.6, 81.1, 138.4 | 58.7, 82.5, 137.9 |
Redundancy | 4.4 (3.0) | 6.0 (5.9) | 6.6 (6.3) |
Completeness (%) | 97.8 (84.0) | 99.2 (99.0) | 98.5 (97.0) |
No. of reflections (unique) | 609771 (72135) | 434369 (72577) | 299859 (45383) |
I/σ | 20.4 (5.0) | 13.0 (3.7) | 18.6 (2.8) |
R merge b | 0.075 (0.509) | 0.112 (0.572) | 0.084 (0.491) |
Molecules in the AU | 1 | 1 | 1 |
Refinement
|
|||
R work c/R free d | 0.156/0.188 | 0.167/0.198 | 0.147/0.197 |
Average B factor (Å2) | 20.0 | 19.4 | 26.2 |
RMSD bonds (Å) | 0.006 | 0.006 | 0.008 |
RMSD angles (°) | 1.04 | 1.05 | 1.03 |
Ramachandran statisticse | 97.16%, 2.84%, 0% | 97.16%, 2.84%, 0% | 97.15%, 2.85%, 0% |
Values in parentheses are for the highest resolution shell.
, where I(hkl;i) is the intensity of an individual measurement of a reflection and is the average intensity of that reflection.
where k is a scale factor and the test set has been removed.
R free is defined as the R work calculated for 9% of the X-ray data selected randomly, and excluded from refinement.
Ramachandran statistics indicate the fraction of residues in the most favored, allowed, and disallowed regions of the Ramachandran diagram, respectively.