23FW

Crystal structure of human PKMYT1 protein kinase domain with Naphthyridinone Inhibitor compound 16

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	2023-08-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	49.548, 109.358, 71.621
Unit cell angles	90.00, 109.59, 90.00

Refinement procedure

Resolution	35.500 - 1.590
R-factor	0.1548
Rwork	0.153
R-free	0.19500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.054
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.931	1.627
High resolution limit [Å]	1.589	1.589
Rmerge	0.058	0.690
Number of reflections	83882	840
<I/σ(I)>	6.4
Completeness [%]	93.7
Redundancy	3.4
CC(1/2)	0.995	0.120

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