6RKT

Crystal Structure of TGT in complex with N2-methyl-1H,7H,8H-imidazo[4,5-g]quinazoline-2,6-diamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-17
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	0.9184
Spacegroup name	C 1 2 1
Unit cell lengths	89.629, 64.588, 71.176
Unit cell angles	90.00, 93.34, 90.00

Refinement procedure

Resolution	38.895 - 1.746
R-factor	0.1712
Rwork	0.170
R-free	0.20480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lbu
RMSD bond length	0.009
RMSD bond angle	0.997
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]	44.738	1.754
High resolution limit [Å]	1.746	1.746
Number of reflections	40353	6118
<I/σ(I)>	17.56
Completeness [%]	97.7	97.7
Redundancy	3.4

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