Table S3.
Data collection and refinement statistics
| Crystal (PDB ID code) | E271A-LTA4 (5NI2) | E271A-LTA4 (5NI4) | D375N-LTA4 (5NI6) |
| Data collection | |||
| No. of crystals | 1 | 1 | 1 |
| Space group | P21221 | P32 | P212121 |
| Cell dimensions | |||
| a, b, c, Å | 67.71, 84.61, 133.43 | 139.56, 139.56, 87.95 | 78.13, 87.45, 99.46 |
| α, β, γ, ° | 90, 90, 90 | 90, 90, 120 | 90, 90, 90 |
| Molecules, A.U.* | 1 | 3 | 1 |
| Resolution, Å | 39.37–1.50 (1.56–1.50)† | 49.81–1.90 (1.96–1.90) | 43.23–1.54 (1.60–1.54) |
| Rmerge‡ | 0.099 (2.077) | 0.189 (1.609) | 0.105 (1.729) |
| Rpim§ | 0.041 (0.858) | 0.081 (0.695) | 0.045 (0.753) |
| I/σI¶ | 9.25 (0.67) | 6.61 (0.93) | 10.35 (1.06) |
| Wilson B factor, Å2 | 28.32 | 26.66 | 20.64 |
| Total reflections | 812,861 (80,689) | 970,034 (95,990) | 657,381 (59,881) |
| Unique reflections | 122,621 (11,695) | 152,082 (15,217) | 100,716 (9,575) |
| Completeness, % | 99.5 (96.4) | 99.9 (99.6) | 99.5 (95.8) |
| Redundancy | 6.6 (6.7) | 6.4 (6.3) | 6.5 (6.3) |
| CC(1/2)# | 0.996 (0.288) | 0.994 (0.351) | 0.998 (0.432) |
| Refinement | |||
| Resolution, Å | 39.37–1.50 | 49.81–1.90 | 43.23–1.54 |
| Reflections | 122,196 (11,695) | 152,057 (15,207) | 100,690 (9,566) |
| Free reflections | 6,121 (603) | 8,107 (802) | 5,063 (507) |
| Rwork‖/Rfree** | 0.1722/0.1963 | 0.1615/0.2000 | 0.1581/0.1908 |
| Ramachandran plot | |||
| Favored, % | 98.18 | 97.8 | 97.69 |
| Allowed, % | 1.82 | 2.20 | 2.31 |
| Outliers, % | 0.00 | 0.00 | 0.00 |
| No. of atoms | |||
| Protein | 4,914 | 14,907 | 5,013 |
| Ligand&ion | 72 | 176 | 57 |
| Water | 671 | 2,082 | 840 |
| B-factors | |||
| Protein | 40.53 | 31.09 | 25.66 |
| Ligand&ion | 37.24 | 28.65 | 33.25 |
| Water | 43.63 | 38.51 | 37.79 |
| R.m.s deviations | |||
| Bond lengths, Å | 0.006 | 0.005 | 0.006 |
| Bond angles, ° | 0.75 | 0.68 | 0.83 |
*
A.U., asymmetric unit.
†
Values in parentheses are for highest-resolution shell.
‡
Rmerge, ΣhklΣi|Ii(hkl) − 〈I(hkl)〉|/ΣhklΣi Ii(hkl), where Ii(hkl) is the intensity for an observation of a reflection and 〈I(hkl)〉 is the average intensity of all symmetry-related observations of a reflection.
§
Rpim, Σhkl √(1/n − 1) Σi|Ii(hkl) - 〈I(hkl)〉|/ΣhklΣi Ii(hkl).
¶
I/σI, signal to noise ratio.
#
CC(1/2), percentage of correlation between intensities from random half-datasets.
‖Rwork, Σhkl||Fobs| − k|Fcalc||/Σhkl|Fobs|.
**
Rfree, same as Rwork calculated from free reflections excluded from refinement.