9C76

LRRK2 Roc domain RP (Ras-pocket) complexed to Divarasib

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 2.0.1
Synchrotron site	ALS
Beamline	2.0.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-13
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.02808
Spacegroup name	P 21 21 21
Unit cell lengths	40.411, 98.379, 105.203
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.220 - 2.300
R-factor	0.231
Rwork	0.227
R-free	0.26680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.810
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.190	2.380
High resolution limit [Å]	2.300	2.300
Rmeas	0.332
Rpim	0.129
Number of reflections	19323	1866
<I/σ(I)>	9.9	2.4
Completeness [%]	99.8	99.7
Redundancy	6.2	6.4
CC(1/2)	0.978	0.715

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	Morpheus Fusion C7: 30 mM Halides 0.12 M Monosaccharide 1 0.1 M Buffer System 1 pH 6.5 30% Precipitant mix 1