8SC8
Structure of PI3KG in complex with MTX-531
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE MASSIF-1 |
Synchrotron site | ESRF |
Beamline | MASSIF-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-11-11 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.965459 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 143.934, 67.452, 106.983 |
Unit cell angles | 90.00, 95.27, 90.00 |
Refinement procedure
Resolution | 33.726 - 2.687 |
Rwork | 0.195 |
R-free | 0.25330 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.003 |
RMSD bond angle | 0.812 |
Data reduction software | XDS (Jan 10, 2022) |
Data scaling software | Aimless (0.7.9) |
Phasing software | REFMAC (5.8.0352) |
Refinement software | REFMAC (5.8.0352) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 33.726 | 33.726 | 2.975 |
High resolution limit [Å] | 2.687 | 6.248 | 2.687 |
Rmerge | 0.072 | 0.033 | 1.221 |
Rmeas | 0.079 | 0.036 | 1.338 |
Rpim | 0.032 | 0.015 | 0.541 |
Total number of observations | 143017 | 12847 | 14204 |
Number of reflections | 23452 | 2344 | 2346 |
<I/σ(I)> | 13.96 | 34.85 | 1.34 |
Completeness [%] | 91.6 | 99.2 | 53.7 |
Completeness (spherical) [%] | 81.6 | 99.2 | 31.3 |
Completeness (ellipsoidal) [%] | 91.6 | 99.2 | 53.7 |
Redundancy | 6.1 | 5.48 | 6.05 |
CC(1/2) | 0.998 | 0.998 | 0.547 |
Anomalous completeness (spherical) | 81.0 | 99.2 | 31.1 |
Anomalous completeness | 91.0 | 99.2 | 53.1 |
Anomalous redundancy | 3.1 | 2.9 | 3.1 |
CC(ano) | -0.362 | -0.477 | 0.004 |
|DANO|/σ(DANO) | 0.7 | 0.6 | 0.7 |
Diffraction limits | Principal axes of ellipsoid fitted to diffraction cut-off surface |
2.977 Å | 0.900, 0.900, 0.900 |
2.734 Å | 0.000, 0.000, 0.000 |
2.680 Å | -0.435, -0.435, -0.435 |
Criteria used in determination of diffraction limits | local <I/sigmaI> ≥ 1.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.2 | 293 | 0.2 M Lithium Sulfate, 0.1 M TRIS-HCl pH 8.2, 15% w/v PEG 4000 |