Table 1. Statistics of X-ray Crystallographic Data Collection and Model refinement.
| Data collection | |||
|---|---|---|---|
| Data sets | RB-Chimera/AnkB_R1-20 | AI-b/AnkB_R8-M14 | AI-c/AnkB_R13-24 |
| Space group | R32 | P6522 | P212121 |
| Wavelength (Å) | 0.979 | 0.979 | 0.979 |
| Unit Cell parameters (Å) | a = b = 179.79, c = 227.10 α=β=90°, γ = 120° |
a = b = 186.09, c = 75.35 α=β=90°, γ = 120° |
a = 29.30, b = 127.80, c = 257.55 α=β=γ=90° |
| Resolution range (Å) | 50–3.3 (3.36–3.30) | 50–2.35 (2.39–2.35) | 50–1.95 (1.98–1.95) |
| No. of unique reflections | 20949 (1025) | 31971 (1562) | 68019 (3163) |
| Redundancy | 5.3 (5.5) | 4.1 (3.8) | 3.1 (3.2) |
| I/σ | 25.5 (3.3) | 17.0 (2.0) | 22.8 (2.4) |
| Completeness (%) | 97.6 (98.9) | 97.5 (97.9) | 94.4 (92.2) |
| Rmerge* (%) | 10.3 (72.1) | 11.4 (89.3) | 8.2 (70.3) |
| Structure refinement | |||
| Resolution (Å) | 50–3.3 (3.42–3.30) |
50–2.35 (2.42–2.35) |
50–1.95 (2.02–1.95) |
| Rcryst†/Rfree‡ (%) | 18.27/22.96 (25.40/31.06) |
19.21/23.25 (24.28/28.57) | 18.38/21.98 (24.40/29.34) |
| Rmsd bonds (Å)/angles (°) | 0.007/1.011 | 0.008/0.955 | 0.009/0.996 |
| Average B factor § | 102.8 | 46.3 | 30.9 |
| No. of atoms | |||
| Protein atoms | 5019 | 3421 | 6128 |
| Water | 0 | 64 | 274 |
| Other molecules | 50 | 102 | 5 |
| No. of reflections | |||
| Working set | 18953 | 30384 | 64519 |
| Test set | 1980 | 1540 | 3357 |
| Ramachandran plot regions § | |||
| Favored (%) | 95.2 | 98.0 | 98.7 |
| Allowed (%) | 4.8 | 2.0 | 1.3 |
| Outliers (%) | 0 | 0 | 0 |
Numbers in parentheses represent the value for the highest resolution shell.
* Rmerge = Σ |Ii - < I > | / ΣIi, where Ii is the intensity of measured reflection and <I > is the mean intensity of all symmetry-related reflections.
b† Rcryst=Σ||Fcalc| – |Fobs||/ΣFobs, where Fobs and Fcalc are observed and calculated structure factors.
c‡ Rfree= ΣT||Fcalc| – |Fobs||/ΣFobs, where T is a test data set of about 5% or 10% of the total unique reflections randomly chosen and set aside prior to refinement.
d§ B factors and Ramachandran plot statistics are calculated using MOLPROBITY (Chen et al., 2010).