5SB0

DDR1, N-[[2-(2-pyridin-3-yloxyethyl)cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide, 1.970A, P212121, Rfree=25.6%

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	2014-07-18
Detector	PSI PILATUS 6M
Wavelength(s)	1.000010
Spacegroup name	P 21 21 21
Unit cell lengths	62.056, 76.661, 77.783
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.234 - 1.970
R-factor	0.2104
Rwork	0.208
R-free	0.25560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.009
RMSD bond angle	1.032
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_1745)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.230	48.234	2.020
High resolution limit [Å]	1.970	8.810	1.970
Rmerge	0.105	0.031	2.569
Rmeas	0.113	0.034	2.786
Total number of observations	167414
Number of reflections	26911	362	1955
<I/σ(I)>	7.05	30.94	0.7
Completeness [%]	99.9	98.9	100
Redundancy	6.21	5.82	6.734
CC(1/2)	0.998	0.999	0.355

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	11.6 mg/mL protein in 20mM HEPES/NaOH pH7.5, 5mM DTT, 5% glycerol, 0.1M NaCl mixed with reservoir consisting of 0.1M Sodium Citrate pH 5.5, 0.2M Sodium Acetate, 10% PEG 4000