9LGL

Crystal structure of human PKMYT1 protein kinase domain with Naphthyridinone Inhibitor compound 6

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	291
Detector technology	PIXEL
Collection date	2023-03-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	52.329, 110.933, 73.016
Unit cell angles	90.00, 109.46, 90.00

Refinement procedure

Resolution	58.500 - 2.170
Rwork	0.199
R-free	0.23420
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (v1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.840	2.350
High resolution limit [Å]	2.170	2.170
Rmerge	0.074	0.798
Rmeas	0.089	0.977
Rpim	0.048	0.557
Total number of observations		4293
Number of reflections	30286	1514
<I/σ(I)>	1.5
Completeness [%]	91.8
Redundancy	3.3	2.8
CC(1/2)	0.997	0.507

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		293	6.9 MG/ML MYT1, 25 mM HEPES, 100 MM SODIUM CHLORIDE, 0.5 mM DTT, 0.1 M CALCIUM CHLORIDE, 0.05 M TRIS pH 8.5, 10 % PEG 4000