6EZ6
PI3 kinase delta in complex with Methyl 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 | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-05-13 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.984 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 142.520, 64.350, 116.190 |
Unit cell angles | 90.00, 103.01, 90.00 |
Refinement procedure
Resolution | 58.390 - 2.040 |
R-factor | 0.1848 |
Rwork | 0.183 |
R-free | 0.21680 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.010 |
RMSD bond angle | 0.980 |
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] | 58.390 | 2.110 |
High resolution limit [Å] | 2.040 | 2.040 |
Rmerge | 0.043 | 0.591 |
Number of reflections | 64648 | 6278 |
<I/σ(I)> | 13.5 | 1.7 |
Completeness [%] | 98.8 | 97.8 |
Redundancy | 3.4 | 3.4 |
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 |