Table 2.
Data collection and refinement statistics for wild-type LinBMI and the seven mutants
| Statistic | Value for LinBMI with mutation (PDB code) |
|||||||
|---|---|---|---|---|---|---|---|---|
| None (4H77) | T81A (4H7D) | V112A (4H7E) | V134I (4H7F) | T135A (4H7H) | L138I (4H7I) | H247A (4H7J) | I253M (4H7K) | |
| Diffraction data collection | ||||||||
| Beamline | Photon Factory AR-NW12A | Photon Factory BL-5A | Photon Factory BL-5A | Photon Factory BL-5A | Photon Factory AR-NW12A | Photon Factory BL-5A | Photon Factory BL-5A | Photon Factory AR-NW12A |
| Detector | ADSC Quantum 210 | ADSC Quantum 210 | ADSC Quantum 210 | ADSC Quantum 315r | ADSC Quantum 210 | ADSC Quantum 315r | ADSC Quantum 210 | ADSC Quantum 210 |
| Wavelength (Å) | 1.0000 | 1.0000 | 1.0000 | 1.0000 | 1.0000 | 1.0000 | 1.0000 | 1.0000 |
| Space group | P21212 | P21212 | P21212 | P21212 | P21212 | P21212 | P21212 | P21212 |
| Unit-cell parameters (Å) | a = 50.4 | a = 50.4 | a = 50.4 | a = 50.5 | a = 50.4 | a = 50.4 | a = 50.4 | a = 50.5 |
| b = 72.1 | b = 72.1 | b = 72.2 | b = 72.3 | b = 71.7 | b = 72.3 | b = 72.2 | b = 72.2 | |
| c = 73.5 | c = 73.5 | c = 73.9 | c = 73.6 | c = 73.1 | c = 73.9 | c = 73.2 | c = 73.6 | |
| Resolution (Å)a | 20–1.60 (1.66–1.60) | 20–1.95 (1.98–1.95) | 20–1.80 (1.86–1.80) | 20–1.80 (1.86–1.80) | 20–2.10 (2.14–2.10) | 20–1.80 (1.86–1.80) | 20–1.80 (1.83–1.80) | 20–1.75 (1.78–1.75) |
| No. of measurements | 258,109 | 125,465 | 174,986 | 165,876 | 92,137 | 176,684 | 167,404 | 190,853 |
| No. of unique reflections | 36,060 | 19,954 | 25,428 | 25,649 | 16,096 | 25,640 | 24,924 | 27,832 |
| Completeness (%)a | 99.9 (99.9) | 99.2 (91.7) | 100.0 (100.0) | 99.8 (98.7) | 99.9 (99.6) | 99.8 (98.2) | 97.3 (97.7) | 99.8 (98.2) |
| Rsyma,b | 0.068 (0.314) | 0.087 (0.279) | 0.101 (0.339) | 0.084 (0.283) | 0.110 (0.397) | 0.075 (0.270) | 0.071 (0.194) | 0.093 (0.367) |
| <I>/<σ (I)>a | 32.0 (5.3) | 37.7 (9.3) | 31.1 (6.1) | 39.0 (7.9) | 23.7 (4.6) | 30.5 (5.6) | 41.7 (9.4) | 37.3 (5.3) |
| Refinement | ||||||||
| Resolution range (Å) | 20–1.60 | 20–1.95 | 20–1.80 | 20–1.80 | 20–2.10 | 20–1.80 | 20–1.80 | 20–1.75 |
| Rworkc (%) | 15.9 | 17.7 | 17.4 | 17.7 | 18.6 | 17.2 | 17.5 | 17.2 |
| Rfree d (%) | 19.1 | 21.0 | 19.8 | 20.0 | 25.0 | 19.3 | 19.6 | 20.5 |
| RMSD | ||||||||
| Bonds (Å) | 0.010 | 0.008 | 0.007 | 0.007 | 0.009 | 0.007 | 0.006 | 0.007 |
| Angles (°) | 1.371 | 1.310 | 1.160 | 1.253 | 1.371 | 1.230 | 1.220 | 1.298 |
| Ramachandran plot | ||||||||
| Favored region (%) | 96.6 | 96.9 | 96.9 | 96.9 | 96.2 | 96.6 | 96.9 | 96.2 |
| Allowed region (%) | 3.4 | 3.1 | 3.1 | 3.1 | 3.8 | 3.4 | 3.1 | 3.8 |
| Outlier region (%) | 0.3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
a
Values in parentheses are for the highest-resolution shell.
b
Rsym = Σhkl Σi |Ii(hkl) − <I(hkl)>|/Σhkl Σi Ii(hkl), where <I(hkl)> is the average intensity of symmetry relation reflections.
c
Rwork = Σhkl||Fobs| − |Fcal||/Σhkl|Fobs|.
d
Rfree was calculated by using the 5% of reflections excluded in the refinement.