5MPJ

1-(2-chloro-[1,1'-biphenyl]-4-yl)-N-methylethanamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-09-25
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.8726
Spacegroup name	C 2 2 21
Unit cell lengths	64.760, 68.460, 334.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.290 - 2.140
R-factor	0.2137
Rwork	0.212
R-free	0.24120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cvh
RMSD bond length	0.013
RMSD bond angle	1.210
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER (2.10.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.290	2.217
High resolution limit [Å]	2.140	2.140
Rmerge	0.025	0.209
Number of reflections	41677
<I/σ(I)>	16.29	3.04
Completeness [%]	100.0	92
Redundancy	1.9	1.8
CC(1/2)	0.999	0.945

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	112.5mM Mes pH 6.5, 35% glycerol ethoxylate, 180 mM ammonium acetate