8FP3
PKCeta kinase domain in complex with compound 11
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 87.15 |
Detector technology | PIXEL |
Collection date | 2017-04-04 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.239, 77.736, 95.542 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.000 - 2.300 |
Rwork | 0.198 |
R-free | 0.25590 |
Structure solution method | MOLECULAR REPLACEMENT |
Data reduction software | XDS |
Data scaling software | autoPROC |
Phasing software | PHASER |
Refinement software | BUSTER |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 77.740 | 2.330 |
High resolution limit [Å] | 2.290 | 2.290 |
Rmerge | 0.103 | |
Rpim | 0.044 | |
Number of reflections | 18820 | 2565 |
<I/σ(I)> | 12.6 | |
Completeness [%] | 98.2 | 99.2 |
Redundancy | 6.4 | 6.8 |
CC(1/2) | 0.997 | 0.794 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 286.15 | Well Ingredients: Precipitant: 21.0 %w/v (10.5 uL of stock 50.0 %w/v) PEG 3350 Salt: 0.7 M (2.1875 uL of stock 8.0 M) lithium nitrate Buffer: 0.1 M (2.5 uL of stock 1.0 M) MES (pH 6.00) Organic (non-volatile): 7.0 % w/v (2.1875 uL of stock 80.0 % w/v) Glycerol [Protien] = 12 mg/ml |