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 |
