9SP9

Human DDR1 in complex with a indoline inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9796
Spacegroup name	P 21 21 21
Unit cell lengths	46.890, 62.440, 105.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.670 - 2.590
R-factor	0.19594
Rwork	0.192
R-free	0.26457
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.212
Data reduction software	XDS ((VERSION Jan 26)
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.670	2.757
High resolution limit [Å]	2.588	2.588
Rmerge	0.282	1.766
Number of reflections	8332	417
<I/σ(I)>	6.9	1.2
Completeness [%]	82.4	24.4
Redundancy	7.9	8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		278	Protein concentration: 9.00 mg/ml Ligand concentration: 2 mM Complex formation: The crystals have been grown in presence of the compound CHD-062411-2. Drop set up: 1:1 (0.1 microL reservoir : 0.1 microL protein solution).