6FSO

Crystal Structure of TGT in complex with methyl({[5-(pyridin-3-yloxy)furan-2-yl]methyl})amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-10-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	C 1 2 1
Unit cell lengths	90.460, 64.713, 70.552
Unit cell angles	90.00, 95.71, 90.00

Refinement procedure

Resolution	43.289 - 1.449
R-factor	0.1668
Rwork	0.166
R-free	0.18560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lbu
RMSD bond length	0.008
RMSD bond angle	0.989
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.289	1.540
High resolution limit [Å]	1.449	1.449
Rmerge	0.035
Number of reflections	68288
<I/σ(I)>	9.82
Completeness [%]	94.8
Redundancy	2.68

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	289	13% PEG 8000, 100mM MES, 1mM DTT, 10% DMSO