29MO

Crystal structure of human CLK3 in complex with AZ176

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-05-11
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97625
Spacegroup name	C 1 2 1
Unit cell lengths	109.777, 45.425, 83.839
Unit cell angles	90.00, 115.08, 90.00

Refinement procedure

Resolution	39.250 - 2.100
R-factor	0.20342
Rwork	0.201
R-free	0.24635
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	1.147
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.280	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.127	0.796
Rmeas	0.141	0.880
Rpim	0.059	0.370
Total number of observations		10157
Number of reflections	22158	1805
<I/σ(I)>	8.4	2
Completeness [%]	100.0
Redundancy	5.5	5.6
CC(1/2)	0.996	0.760

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	25% PEG 3350 0,2M NaI 10% Ethylene Glycol 0.1M bis-tris propane 6.5