7TZ7
PI3K alpha in complex with an inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-10-01 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9774 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 99.870, 109.672, 135.242 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 54.840 - 2.410 |
R-factor | 0.2409 |
Rwork | 0.239 |
R-free | 0.27730 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4jps |
Data reduction software | XDS (1.1.7) |
Data scaling software | Aimless |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX (1.19.2-4158-000) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 64.810 | 64.810 | 2.540 |
High resolution limit [Å] | 2.410 | 7.630 | 2.410 |
Rmerge | 0.090 | 0.027 | 2.175 |
Rmeas | 0.097 | 0.030 | 2.354 |
Rpim | 0.037 | 0.012 | 0.893 |
Number of reflections | 57881 | 2012 | 8343 |
<I/σ(I)> | 11.6 | 0.9 | |
Completeness [%] | 100.0 | 99.7 | 100 |
Redundancy | 6.7 | 5.8 | 6.9 |
CC(1/2) | 0.999 | 0.999 | 0.441 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 303.15 | 0.15M Potassium Thiocyanate, 20% PEG 3350 |