13LW

Structure of PKMYT1 bound to inhibitor P32-(S)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-12-04
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.919921
Spacegroup name	C 2 2 21
Unit cell lengths	48.684, 134.408, 114.476
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.580 - 1.950
R-factor	0.226
Rwork	0.225
R-free	0.24750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.517
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.580	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.078	2.835
Rmeas	0.084	3.049
Rpim	0.032	1.112
Total number of observations	197043	14039
Number of reflections	27783	1901
<I/σ(I)>	10.5	0.7
Completeness [%]	99.8
Redundancy	7.1	7.4
CC(1/2)	0.998	0.431

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		300	0.1 M BIS-TRIS, pH 5.5, 3.0 M NaCl