7UP4
Crystal structure of C-terminal Domain of MSK1 in complex with covalently bound pyrrolopyrimidine compound 20 (co-crystal)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2021-04-08 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.97872 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.440, 91.180, 136.170 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.120 - 3.000 |
R-factor | 0.1984 |
Rwork | 0.191 |
R-free | 0.27070 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | in-house model |
RMSD bond length | 0.004 |
RMSD bond angle | 0.629 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHENIX |
Refinement software | PHENIX (4205) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 3.080 |
High resolution limit [Å] | 3.000 | 13.420 | 3.000 |
Rmerge | 0.109 | 0.030 | 0.575 |
Rmeas | 0.126 | 0.037 | 0.663 |
Number of reflections | 13380 | 165 | 971 |
<I/σ(I)> | 11.27 | 27.16 | 2.46 |
Completeness [%] | 99.7 | 89.2 | 100 |
Redundancy | 3.999 | 3.145 | 4.094 |
CC(1/2) | 0.994 | 0.998 | 0.781 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 289 | Crystals were produced by sitting drop vapor diffusion with an equal volume of the protein, Msk1-C terminal domain (PID7059-1, CID101276) at 7.6 mg/ml in 25mM HEPES pH 7.5, 150mM NaCl, 5% Glycerol, 5mM BME and a crystallization buffer containing 20mM of each DL-glutamic acid, DL-alanine, glycine, DL-lysine, DL-serine, sodium HEPES / MOPS (acid) pH 7.5, 12.5% (V/V) MPD, 12.5% (w/V) PEG 1000, 12.5% (w/V) PEG 3350 (tray ID 320260, well H8, Molecular Dimensions / Calibre Morpheus screen ). Crystals were direly vitrified in in liquid N2. Puck ID CNL6-3 |