TABLE 4.
X-ray data collection and crystallographic refinement statistics for GIM-1 mutants
| Parametera | Value(s) forb: |
||||
|---|---|---|---|---|---|
| GIM-1 W228R | GIM-1W228A | GIM-1W228Y | GIM-1W228S | GIM-1Y233A | |
| PDB accession no. | 5ACP | 5ACQ | 5ACR | 5ACT | 5ACS |
| X-ray source | ID29 | ID29 | BM30 | ID29 | ID29 |
| Data collection statistics | |||||
| Space group | P21 | P21 | P21 | P21 | P21 |
| Unit cell dimensions | |||||
| a (Å) | 38.76 | 38.55 | 38.53 | 38.64 | 38.43 |
| b (Å) | 133.62 | 131.80 | 129.73 | 133.01 | 131.22 |
| c (Å) | 40.70 | 40.58 | 40.40 | 40.86 | 40.84 |
| β (°) | 95.26 | 95.51 | 96.50 | 95.28 | 94.83 |
| Resolution (Å) | 41–1.98 (2.05–1.98) | 44–1.70 (1.76–1.70) | 25–1.90 (2.0–1.9) | 45–1.81 (1.87–1.81) | 44–1.46 (1.54–1.46) |
| Wavelength (Å) | 1.2400 | 1.2400 | 0.979720 | 1.2400 | 1.2400 |
| No. of unique reflections | 28,430 (2,827) | 42,445 (4,023) | 30,606 (4,374) | 36,990 (3,628) | 68,700 (9,733) |
| Multiplicity | 2.5 (3.6) | 2.9 (2.8) | 3.5 (3.3) | 3.5 (3.5) | 3.8 (3.7) |
| Completeness (%) | 99.2 (99.4) | 96.2 (92.5) | 98.9 (97.5) | 99.1 (99.3) | 98.4 (95.8) |
| Mean (〈I〉/〈σI〉) | 13.0 (2.0) | 8.7 (2.2) | 6.5 (2.3) | 14.0 (2.1) | 12.2 (2.2) |
| Rsym (%) | 4.0 (48.6) | 6.8 (40.3) | 7.4 (46.2) | 3.8 (48.0) | 4.3 (45.8) |
| Wilson B factor (Å2) | 38.9 | 30.5 | 25.4 | 31.3 | 17.4 |
| Refinement statistics | |||||
| Resolution range (Å) | 25–1.98 | 25–1.70 | 25–1.90 | 25–1.81 | 25–1.46 |
| Rfactor (all reflections) (%) | 20.17 | 18.78 | 20.17 | 17.94 | 12.80 |
| Rfreec (%) | 23.36 | 22.70 | 24.42 | 22.95 | 16.71 |
| RMSD | |||||
| Bond length (Å) | 0.004 | 0.012 | 0.008 | 0.013 | 0.006 |
| Bond angle (°) | 0.85 | 1.38 | 1.27 | 1.39 | 1.00 |
| Average B factor (Å2) | |||||
| All atoms | 59.9 | 49.3 | 43.1 | 45.5 | 23.4 |
| Chain A/B | 48.7/71.5 | 38.6/60.4 | 31.4/54.9 | 39.4/51.9 | 21.5/24.1 |
| Solvent | 52.7 | 46.3 | 40.6 | 42.5 | 31.9 |
| Occupancy for Zn1/Zn2d | 2.0/0.2 | 1.2/0.3 | 2.0/0.0 | 2.0/0.0 | 2.0/2.0 |
a
I, intensity of a reflection; 〈I〉, average intensity; Rsym = [ΣhΣi|Ii(h) − 〈I(h)〉|]/[ΣhΣI I(h)], where Ii(h) is the ith measurement of reflection h and 〈I(h)〉 is the weighted mean of all measurements of h.
b
Values in parentheses are for the highest-resolution shell.
c
Five percent of the reflections were used in the Rfree calculations.
d
The total occupancy for Zn1 and Zn2 is 2.0, since there are two chains (A and B) in the asymmetric unit.