Se -SAD (10093b) | Se -SAD (10093f) | |
---|---|---|
Cell dimensions | a = 75.3,b = 139.4, c = 153.6; β = 92.8° | a = 75.8,b = 97.4, c = 86.6; β = 106.5° |
Space group | P21 | P21 |
Data Collection Statistics | ||
Wavelength (Ã…) | 0.98 | 0.98 |
Temperature (K) | 100 | 100 |
Resolution range | 50.0-2.5 | 50-2.04 |
Outermost Shell (Ã…) | 2.59-2.5 | 2.11-2.04 |
Unique reflections | 107665 (9866) | 76032(6908) |
Completeness (%) | 98.9(91.0) | 98.8(89.7) |
Mean I/σ(I) | 11.1 (1.9) | 16.8(2.1) |
Redundancy | 6.8(5.2) | 4.6(3.9) |
Rmerge 1 | 0.095(0.40) | 0.043(0.21) |
Phasing Statistics | ||
Phasing power2 (ano) | 0.83 | 0.94 |
FOM3: | 0.29 | 0.27 |
After density modification | 0.93 | 0.92 |
Refinement Statistics | ||
No. of reflections (work) | 100602 | 71996 |
No. of reflections (test) | 3150 | 2264 |
4Rfactor/5Rfree | 0.20/23.4 | 0.24/0.28 |
Resolution range (Ã…) | 50.0-2.5 | 30.0-2.04 |
RMSD for bond length (Ã…) | 0.006 | 0.006 |
RMSD bond angles (°) | 1.35 | 1.4 |
<B-values> | ||
Main-chain (Ã… 2) | 30.8 | 30 |
Side-chain (Ã… 2) | 32.4 | 32.4 |
Number of non-H atoms | ||
No. of heteroatoms | 90 | 0 |
No of water molecules | 653 | 579 |