5BVW

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	93
Detector technology	PIXEL
Collection date	2008-09-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	61.642, 72.780, 75.787
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.800 - 1.940
R-factor	0.1862
Rwork	0.184
R-free	0.23350
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (2.11.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.000	2.020
High resolution limit [Å]	1.900	1.940
Rmerge	0.056	0.468
Number of reflections	25196
<I/σ(I)>	8.6	1.6
Completeness [%]	97.0	97.4
Redundancy	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	18.0%w/v PEG 3350, 0.2M NH4I