5SAZ

DDR1, 3-chloro-N-[4-chloro-3-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-4-(2-hydroxyethylamino)benzamide, 1.802A, P212121, Rfree=22.2%

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	2014-02-05
Detector	PSI PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	62.097, 74.572, 75.723
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.720 - 1.800
R-factor	0.1894
Rwork	0.187
R-free	0.22440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_4230)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.720	47.720	1.850
High resolution limit [Å]	1.800	8.060	1.800
Rmerge	0.069	0.028	1.088
Rmeas	0.075	0.031	1.189
Total number of observations	216609
Number of reflections	33149	442	2371
<I/σ(I)>	14.74	45.27	1.4
Completeness [%]	99.8	98.9	99
Redundancy	6.534	5.308	6.169
CC(1/2)	0.999	0.999	0.561

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	7.6 mg/mL protein in 20mM HEPES/NaOH pH7.5, 5mM DTT, 5% glycerol, 0.1M NaCl mixed with reservoir consisting of 0.1M MES/NaOH pH 6.5, 0.2M KI, 25% PEG 4000