9SI2

Human DDR1 in complex with a pyrrolidine inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9999
Spacegroup name	P 21 21 21
Unit cell lengths	61.517, 68.725, 70.429
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.190 - 2.120
R-factor	0.21524
Rwork	0.213
R-free	0.25730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.473
Data reduction software	XDS ((VERSION Jan 31)
Data scaling software	autoPROC ((Version 1.1.7))
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.190	2.153
High resolution limit [Å]	2.117	2.117
Rmerge	0.268	1.736
Number of reflections	17583	1195
<I/σ(I)>	6.9	1.3
Completeness [%]	100.0	100
Redundancy	6.8	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	Protein concentration: 10 mg/ml Ligand concentration: 10 mM Complex formation: The crystals have been grown in presence of the compound CHD-070065. Drop set up: 1:1 (0.1 microL reservoir : 0.1 microL protein solution).