TABLE 1.
Tetragonal form | Monoclinic form | ||
---|---|---|---|
I. Data Collection | |||
Wavelength | 1.5418 Å | 1.5418 Å | |
Resolution (Å) | 35.27-2.21 (2.33-2.21)a | 26.21-1.86 (1.96-1.86)a | |
Unit cell parameters | a = b = 68.7 Å, c = 211.5 Å | a = 45.9 Å, b = 118.5 Å, c = 46.9 Å, β = 97.2° | |
Space group | P41212 | P21 | |
Total number of reflections | 573250 (76162) | 226869 (26730) | |
Number of unique reflections | 25906 (3264) | 39949 (4989) | |
Completeness (%) | 98.1 (87.0) | 95.5 (81.9) | |
Multiplicity | 22.1 (23.3) | 5.7 (5.4) | |
Rmergeb (%) | 10.2 (38.1) | 6.7 (59.8) | |
<I>/σ (I) | 31.3 (10.1) | 15.3 (2.7) | |
II. Phasing | |||
Co2+ (SAD) | Molecular Replacement | ||
Resolution bin (Å) | FOM | Model: A chain of Tetragonal form | |
35.0-8.43 | 0.31 | Phaser Statistics | |
8.43-5.29 | 0.36 | Z-Score46.24 | |
5.29-4.12 | 0.34 | LLG Final 1491.35 | |
4.12-3.49 | 0.32 | ||
3.49-3.08 | 0.28 | ||
3.08-2.78 | 0.23 | ||
2.78-2.56 | 0.18 | ||
2.56-2.38 | 0.14 | ||
Mean | 0.25 | ||
III. Refinement | |||
Rcrystc (%) | 0.22 | 0.19 | |
Rfreed (%) | 0.28 | 0.23 | |
Rmsbond (Å) | 0.01 | 0.01 | |
Rmsangle (degree) | 1.52 | 1.48 |
a Values for outer shells are given in parentheses.
b Rmerge = Σj|<I> − Ij|/Σ<I> where Ij is the intensity of the jth reflection and <I> is the average intensity.
c Rcryst = Σhkl|Fo − Fc|/Σhkl|Fo|.
d Rfree was calculated as for Rcryst but on 5% of the data excluded from the refinement calculation.