9LGN

Crystal structure of human PKMYT1 protein kinase domain with Naphthyridinone Inhibitor compound 40

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]	100
Detector technology	PIXEL
Collection date	2023-04-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	49.450, 110.405, 72.019
Unit cell angles	90.00, 109.97, 90.00

Refinement procedure

Resolution	46.480 - 2.030
R-factor	0.1961
Rwork	0.194
R-free	0.24120
Structure solution method	SAD
RMSD bond length	0.002
RMSD bond angle	0.508
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.480	2.283
High resolution limit [Å]	2.030	2.032
Number of reflections	27917	1421
<I/σ(I)>	8
Completeness [%]	88.7
Redundancy	2.9
CC(1/2)	0.990	0.399

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	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