9Z6D

Crystal structure of LIMK1 mutant D460N bound to small molecule inhibitor cLIMK1i

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-02-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.18061
Spacegroup name	P 1 21 1
Unit cell lengths	54.216, 59.520, 101.654
Unit cell angles	90.00, 102.04, 90.00

Refinement procedure

Resolution	51.070 - 1.940
R-factor	0.1833
Rwork	0.181
R-free	0.22790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.011
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHENIX
Refinement software	PHENIX (2.0_5885)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.450	2.000
High resolution limit [Å]	1.940	1.940
Number of reflections	32077	1592
<I/σ(I)>	18.5	1.5
Completeness [%]	67.6
Redundancy	6.3
CC(1/2)	0.990	0.710

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		289.15	Morpheus condition A8 consisted of 0.06 M divalents, 0.1 M Buffer System 2, pH 7.5, and 37.5% (v/v) Precipitant Mix 4. Morpheus condition D12 consisted of 0.12 M alcohols, 0.1 M Buffer System 3, pH 8.5, and 37.5% Precipitant Mix 4.