5BVN

Fragment-based discovery of potent and selective DDR1/2 inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	93
Detector technology	CCD
Collection date	2012-03-16
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54187
Spacegroup name	P 21 21 21
Unit cell lengths	61.040, 78.497, 74.499
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.800 - 2.210
R-factor	0.2562
Rwork	0.252
R-free	0.32750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.200
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	BUSTER (BUSTER 2.11.6)

Data quality characteristics

	Overall
Low resolution limit [Å]	78.000
High resolution limit [Å]	2.200
Number of reflections	16924
<I/σ(I)>	3.4
Completeness [%]	96.0
Redundancy	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	10.0%w/v PEG 3350, 0.1M KNO3