6Q74
PI3K delta in complex with 1benzylN[5(3,6dihydro2Hpyran4yl)2methoxypyridin3yl]2methyl1Himidazole4sulfonamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-01-30 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.9763 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 141.280, 63.960, 116.220 |
Unit cell angles | 90.00, 102.16, 90.00 |
Refinement procedure
Resolution | 56.810 - 2.480 |
R-factor | 0.178 |
Rwork | 0.174 |
R-free | 0.24900 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.120 |
Data reduction software | XDS |
Data scaling software | autoPROC (1.1.7) |
Phasing software | BUSTER |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 56.810 | 2.580 |
High resolution limit [Å] | 2.480 | 2.480 |
Rmerge | 0.058 | 0.950 |
Number of reflections | 30935 | 1543 |
<I/σ(I)> | 12.7 | |
Completeness [%] | 84.9 | 37 |
Redundancy | 3.3 | 3.2 |
CC(1/2) | 0.999 | 0.403 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | Morpheus condition: 0.1 M buffer system 1 pH 6.5, 0.1 M carboxylic acids, 30% ethylene glycol/PEG 8000 |