Table 3 Crystallographic data processing and refinement statistics
TtSlyDFL:T1 | TtSlyDFL:S2 | TtSlyDFL:S2-W23A | TtSlyDFL:S2-plus | TtSlyDFL:FK506 | TtSlyD∆IF:S2-W23A | TtSlyD∆IF:S3 | TtSlyD∆IF:FK506 | |
|---|---|---|---|---|---|---|---|---|
Data collection | ||||||||
Beamline | Diamond I24 | Diamond I03 | Diamond I02 | Diamond I04-1 | Diamond I24 | Diamond I24 | SOLEIL Proxima 1 | SOLEIL Proxima 1 |
Wavelength (Å) | 0.9191 | 0.9795 | 0.9199 | 0.9200 | 1.0000 | 1.4000 | 1.0332 | 0.9801 |
Space group | C2 | P6222 | C2 | P21 | P1 | P4132 | P4132 | P43212 |
Cell dimensions | ||||||||
a, b, c (Å) | 87.50 52.99 48.91 | 110.88 110.88 182.31 | 184.12 41.20 131.52 | 39.83 40.55 53.22 | 48.71 50.21 57.67 | 93.69 93.69 93.69 | 93.56 93.56 93.56 | 72.50 72.50 178.96 |
α, β, γ (°) | 90 111.18 90 | 90 90 120 | 90 123.13 90 | 90 91.24 90 | 85.74 68.92 80.12 | 90 90 90 | 90 90 90 | 90 90 90 |
Resolution (Å) | 29.10–1.40 (1.44–1.40) | 48.01–2.92 (2.99–2.92) | 29.11–1.75 (1.80–1.75) | 28.41–1.60 (1.64–1.60) | 27.81–1.60 (1.64–1.60) | 29.63–1.75 (1.79–1.75) | 38.20–2.00 (2.05–2.00) | 44.48–1.93 (1.98–1.93) |
R sym | 0.023 (0.714) | 0.047 (0.679) | 0.047 (0.766) | 0.097 (0.772) | 0.052 (0.568) | 0.044 (0.872) | 0.106 (0.774) | 0.048 (0.777) |
I/σI | 23.03 (2.02) | 30.68 (3.27) | 18.31 (2.42) | 12.74 (2.29) | 14.46 (2.47) | 35.85 (3.60) | 23.33 (4.38) | 26.27 (2.75) |
Completeness (%) | 97.6 (93.7) | 99.1 (99.8) | 98.9 (97.6) | 99.3 (97.7) | 95.3 (87.4) | 100 (99.9) | 100 (100) | 99.9 (99.5) |
Total number of reflections | 134,551 (9,116) | 126,159 (9,085) | 307,806 (22,441) | 151,369 (9,923) | 219,115 (13,672) | 475,595 (32,633) | 417,094 (29,168) | 523,651 (36,435) |
Multiplicity | 3.3 (3.2) | 8.4 (8.5) | 3.7 (3.7) | 6.7 (6.1) | 3.5 (3.2) | 17.6 (16.4) | 23.3 (22.1) | 7.6 (7.2) |
Wilson B-factor (Å) | 23.11 | 84.82 | 26.98 | 15.67 | 20.93 | 29.88 | 26.17 | 32.03 |
Refinement | ||||||||
R work / R free | 0.139 / 0.167 | 0.210 / 0.224 | 0.176 / 0.208 | 0.177 / 0.198 | 0.180 / 0.202 | 0.184 / 0.202 | 0.199 / 0.215 | 0.156 / 0.168 |
Number of TtSlyD/ASU | 1 | 2 | 4 | 1 | 3 | 1 | 1 | 2 |
Number of atoms | ||||||||
Protein | 1,229 | 2,314 | 4,708 | 1,179 | 3,558 | 814 | 843 | 1,650 |
Peptides/FK506 | 102 | 469 | 705 | 105 | 171 | 43 | 49 | 114 |
Water | 195 | 6 | 606 | 228 | 630 | 100 | 107 | 316 |
Other solvent | 1 | 2 | 20 | 30 | 27 | 6 | 6 | 53 |
B-factors | ||||||||
Protein | 30.1 | 71.2 | 32.4 | 15.6 | 29.4 | 41.1 | 29.1 | 31.0 |
Peptides/FK506 | 36.0 | 88.9 | 45.7 | 33.7 | 28.6 | 78.7 | 45.5 | 32.2 |
Solvent | 45.4 | 41.6 | 42.3 | 34.6 | 39.1 | 46.0 | 35.8 | 50.2 |
R.m.s. deviations | ||||||||
Bond lengths (Å) | 0.005 | 0.003 | 0.006 | 0.017 | 0.004 | 0.016 | 0.009 | 0.014 |
Angles (°) | 1.027 | 0.759 | 1.094 | 1.177 | 0.947 | 1.258 | 0.839 | 1.100 |
Ramachandran | ||||||||
Favored (%) | 99.4 | 95.0 | 98.5 | 98.8 | 98.7 | 100 | 97.2 | 98.1 |
Outliers (%) | 0.0 | 0.3 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 |
Clash score | 1.9 | 2.0 | 2.2 | 4.7 | 4.3 | 2.4 | 2.9 | 4.7 |
PDB accession | 4ODK | 4ODL | 4ODM | 4ODN | 4ODO | 4ODP | 4ODQ | 4ODR |