Table 1.
X-Ray Data Collection and Structure Refinement Statistics
| SAD Data | Phosphatea | InsS6a | |
|---|---|---|---|
| Data Collection | |||
| Wavelength (Å) | 0.9799 | 0.9778 | 0.9778 |
| Space group | P 21 | P 21 | P 21 |
| Cell parameters | |||
| a, b, c (Å) | 53.1, 121.0, 76.0 | 52.7, 120.6, 76.1 | 52.2, 117.3, 75.5 |
| β (°) | 107.8 | 107.9 | 107.46 |
| Resolution limits (Å) (high-resolution bin)b | 50.00–2.50 (2.64–2.50) | 62.07–1.93 (1.98–1.93) | 61.44–2.42 (2.48–2.42) |
| Rsymc | 0.098 (0.265) | 0.048 (0.473) | 0.069 (0.529) |
| <(I)/sd(I) > | 16.4 (7.3) | 12.6 (2.1) | 10.5 (2.9) |
| Completeness (%) | 100.0 (100.0) | 97.1 (97.0) | 99.2 (99.2) |
| Multiplicity | 7.4 (7.5) | 2.3 (2.4) | 3.3 (3.2) |
| Anomalous completeness (%) | 99.9 (100.0) | — | — |
| Anomalous multiplicity | 3.8 (3.8) | — | — |
| Overall temperature factor (Å2) | 26.0 | 48.7 | |
| Refinement | |||
| Protein monomers per asymmetric unit | 2 | 2 | |
| Total nonhydrogen atoms | 7194 | 6747 | |
| Water molecules | 451 | 127 | |
| Rcrystd (%) | 16.6 (23.5) | 15.6 (19.7) | |
| Rfreee (%) | 21.3 (28.2) | 21.7 (27.0) | |
| Ramachandran analysis (%) | |||
| Most favored | 97.58 | 97.37 | |
| Outliers | 0.25 | 0.25 | |
| Rmsds | |||
| Bonds, Å | 0.007 | 0.008 | |
| Angles, ° | 0.976 | 1.17 | |
| Planes, Å | 0.005 | 0.006 | |
| Mean atomic b value (Å2) | 24.2 | 39.8 | |
a
Phosphate and IHS refer to the complexes of BtMinpp with inorganic phosphate and myo-inositol hexakis sulfate, respectively.
b
Figures in brackets refer to the high resolution data bin as indicated.
c
Rsym = Σ∣Ii - 〈I〉∣/ Σ Ii where 〈I〉 is the average of symmetry equivalent reflections and the summation extends over all observations for all unique reflections.
d
Rcryst = Σ∣∣Fo∣-∣Fc∣∣/ Σ∣Fo∣ where Fo and Fc are the measured and calculated structure factors, respectively
e
For Rfree the summations extends over a randomly selected subset (5%) of reflections excluded from all stages of refinement