7XHY
Crystal structure of MerTK Kinase domain with BMS794833
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PAL/PLS BEAMLINE 11C |
Synchrotron site | PAL/PLS |
Beamline | 11C |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-07-30 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.979 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 92.127, 92.533, 71.435 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.710 - 2.160 |
R-factor | 0.2125 |
Rwork | 0.208 |
R-free | 0.25230 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7aax |
RMSD bond length | 0.008 |
RMSD bond angle | 1.045 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.200 |
High resolution limit [Å] | 2.160 | 2.160 |
Rmeas | 0.088 | 0.528 |
Rpim | 0.034 | 0.218 |
Number of reflections | 16509 | 657 |
<I/σ(I)> | 23.2 | 2.1 |
Completeness [%] | 98.5 | 80.5 |
Redundancy | 6.8 | 4.7 |
CC(1/2) | 0.985 | 0.931 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 287 | Protein concentration 25 mg/mL Protein storage buffer: Tris-HCl pH 8.0, 500 mM NaCl, 1 mM Tris(2-carboxyethyl)phosphine Hydrochloride (TCEP) Mother Liquor: 0.1 M Tris-HCl pH 8.5, 4.3 M NaCl Protein: Reservoir: Apo-Microseed = 300: 300: 100 nL or 400: 400: 100 nL Co-crystalization 2mM compound preincubation: 2Hours in ICE Cryoprotectant solution: 0.1 M Tris-HCl pH 8.5, 2.5 M NaCl, 20% DMSO, 10 mM compounds |