Table 1 Data collection and refinement statistics of Cry11Aa and Cry11Ba.
Cry11Aa pH 7 | Cry11Aa-TBXO4 pH7 | Cry11Ba pH 6.5 | Cry11Ba pH 10.4 | |
|---|---|---|---|---|
PDB ID | 7QX4 | 7QYD | 7R1E | |
Data collection | ||||
Space group | I 2 2 2 | I 2 2 2 | P 21 21 2 | P 21 21 2 |
Cell dimensions (Å) | 57.64 ± 0.19 | 57.64 ± 0.15 | 168.18 ± 0.19 | 167.50 ± 0.29 |
155.69 ± 0.80 | 156.29 ± 0.73 | 158.45 ± 0.26 | 157.99 ± 0.47 | |
171.14 ± 0.54 | 170.75 ± 0.40 | 57.51 ± 0.08 | 57.43 ± 0.14 | |
Wavelength (Å) | 1.27 | 1.27 | 1.30 | 1.30 |
X-ray beam focus (μm) | 5 | 5 | 1 | 1 |
No. collected frames | 792623 | 558747 | 813133 | 990643 |
No. indexed frames | 48652 | 77373 | 19708 | 15689 |
No. merged crystals | 50613 | 88511 | 19708 | 15689 |
Resolution range (Å) | 33.55–2.60 (2.66–2.60) | 33.51–2.55 (2.61–2.55) | 42.06–2.40 (2.44–2.40) | 35.72–2.65 (2.70–2.65) |
No. observations | 8253629 (365007) | 14069217 (640046) | 3541082 (51048) | 3482475 (67984) |
No. unique reflections | 24198 (1583) | 48634 (3297) | 61141 (2980) | 45243 (2204) |
〈I/σ (I) 〉 | 9.50 (1.16) | 11.23 (1.62) | 4.73 (0.90) | 3.98 (1.02) |
Rsplit (%) | 10.73 (95.40) | 7.97 (70.58) | 14.5 (84.9) | 22.4 (84.0) |
CC1/2 (%) | 99.3 (37.7) | 99.6 (67.5) | 99.1 (35.9) | 98.5 (15.2) |
Completeness (%) | 99.9 (100.0) | 100.0 (100.0) | 100.0 (100.0) | 99.4 (100.0) |
Multiplicity | 341.09 (230.58) | 289.29 (194.13) | 57.9 (17.1) | 77.0 (30.9) |
Anomalous data | ||||
Completeness (%) | 100.0 (100.0) | |||
CCano | 0.26 (0.00) | |||
CRDano | 1.35 (1.01) | |||
Refinement | ||||
Resolution range (Å) | 33.55–2.60 | 42.10–2.40 | 35.72–2.65 | |
No. reflections | 24196 | 55060 | 45228 | |
Rwork/Rfreea | 17.2/24.1 | 18.7/23.1 | 23.7/24.7 | |
No. atoms | ||||
Protein | 5080 | 10083 | 9900 | |
Water | 261 | 623 | 119 | |
B-factors (Å2) | ||||
Main chain | 50.47 | 49.0/48.7b | 46.4/43.7 | |
Side chain | 51.44 | 53.3/53.1 | 47.0/44.8 | |
Water | 46.17 | 48.4 | 36.5 | |
R.m.s.d. | ||||
Bonds lengths (Å) | 0.004 | 0.008 | 0.001 | |
Bonds angles (°) | 0.633 | 1.324 | 0.408 | |
