TABLE 1.
Data collection and refinement statistics of laminarinase from Thermotoga maritima
| Crystals | Gluconolactone | ctaba | Closed | ||
|---|---|---|---|---|---|
| Protein Data Bank code | 3AZX | 3AZY | 3AZZ | 3B00 | 3B01 |
| Data collection | |||||
| Radiation source | NSRRC BL13B1 | NSRRC BL13B1 | NSRRC BL13B1 | SPring-8 BL44XU | NSRRC BL13C1 |
| Wavelength (Å) | 1.00000 | 1.00000 | 1.00000 | 0.90000 | 0.97622 |
| Space group | C2 | P43 | P212121 | P43 | P43 |
| Unit cell parameter | |||||
| a (Å) | 100.57 | 120.42 | 106.99 | 120.32 | 120.31 |
| b (Å) | 56.15 | 120.42 | 120.23 | 120.32 | 120.31 |
| c (Å) | 126.43 | 107.20 | 121.00 | 107.01 | 107.15 |
| β (o) | 105.26 | ||||
| ZA | 2 | 4 | 4 | 4 | 4 |
| Resolution (Å)b | 30-1.80 (1.86-1.80) | 30-1.65 (1.71-1.65) | 30-1.82 (1.89-1.82) | 30-1.74 (1.80-1.74) | 30-1.87 (1.94-1.87) |
| Number of reflections | 62313 (6005) | 183216 (18165) | 140042 (13940) | 155608 (15513) | 125562 (12561) |
| Completeness (%) | 98.8 (95.8) | 99.8 (100) | 99.6 (99.9) | 99.9 (100) | 99.7 (100) |
| Redundancy | 3.9 (3.7) | 5.6 (5.6) | 6.6 (6.8) | 7.4 (7.4) | 6.2 (6.1) |
| Rmerge (%) | 8.6 (49.6) | 5.7 (44.1) | 6.0 (57.6) | 14.3 (48.8) | 6.5 (51.7) |
| I/σ(I) | 16.4 (2.4) | 26.8 (3.2) | 29.2 (3.2) | 13.1 (5.5) | 27.4 (3.9) |
| Overall Wilson B factor (Å2) | 39.7 | 33.4 | 41.8 | 31.6 | 39.0 |
| Refinementc | |||||
| Reflections (work) | 59130 (8207) | 173849 (25165) | 132697 (18670) | 147427 (21357) | 119132 (17334) |
| Reflections (free) | 3167 (392) | 9197 (1338) | 7013 (1001) | 7787 (1147) | 6298 (908) |
| Rwork (%) | 19.8 (28.8) | 16.3 (19.4) | 17.0 (17.6) | 15.3 (16.7) | 15.2 (17.0) |
| Rfree (%) | 24.8 (36.6) | 19.2 (24.5) | 20.0 (23.3) | 18.4 (22.5) | 18.8 (23.0) |
| Geometry deviations | |||||
| Bond length (Å) | 0.007 | 0.007 | 0.007 | 0.007 | 0.007 |
| Bond angles (o) | 1.4 | 1.4 | 1.4 | 1.4 | 1.4 |
| Mean B-values (Å2)/No. | |||||
| Protein atoms | 25.8/4080 | 20.8/8176 | 29.1/8127 | 20.5/8200 | 27.4/8226 |
| Water molecules | 41.3/359 | 35.3/809 | 42.0/585 | 34.9/779 | 39.1/664 |
| Ion atoms | 24.5/2 | 63.5/64 | 63.3/44 | 19.4/4 | 56.8/47 |
| Ligand atoms | 37.9/36 | 59.2/80 | |||
| Ramachandran plot (%)d | |||||
| Favored | 97.4 | 96.6 | 97.0 | 97.0 | 96.3 |
| Allowed | 2.4 | 3.4 | 3.0 | 3.0 | 3.5 |
| Disallowed | 0.2 | 0 | 0 | 0 | 0.2 |
a ctab, cetyltrimethylammonium bromide.
b The values in the parentheses are for the highest resolution shells.
c All positive reflections are used in the refinements.
d Categories were defined by RAMPAGE.