6EYZ
PI3 kinase delta in complex with 4-Fluorophenyl 5-(4-(5-((4-isopropylpiperazin-1-yl)methyl)oxazol-2-yl)-1H-indazol-6-yl)-2-methoxynicotinate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I02 |
Synchrotron site | Diamond |
Beamline | I02 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-03-04 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.9795 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 141.830, 64.580, 116.410 |
Unit cell angles | 90.00, 102.29, 90.00 |
Refinement procedure
Resolution | 54.060 - 2.200 |
R-factor | 0.1924 |
Rwork | 0.190 |
R-free | 0.23740 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.010 |
RMSD bond angle | 1.070 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | BUSTER |
Refinement software | BUSTER (2.11.6) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 54.060 | 2.260 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.050 | 0.617 |
Number of reflections | 51799 | 3857 |
<I/σ(I)> | 12.1 | 1.7 |
Completeness [%] | 98.7 | 99.9 |
Redundancy | 3.3 | 3.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.1 M buffer system 1 pH 6.5, 0.1 M carboxylic acids, 30% ethylene glycol/PEG 8000 |