6GLR

Crystal structure of hMTH1 N33G in complex with TH scaffold 1 in the presence of acetate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-21
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	45.607, 47.598, 123.853
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.798 - 1.601
R-factor	0.1702
Rwork	0.169
R-free	0.19880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.806
Data reduction software	XDS
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.700
High resolution limit [Å]	1.600	1.600
Rmeas	0.041	0.121
Number of reflections	65337	10453
<I/σ(I)>	18.38	8.14
Completeness [%]	95.0	93.9
Redundancy	1.99	1.94
CC(1/2)	0.999	0.980

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	293	crystallized in: 23-27% PEG3350, 0.2 M LiSO4, 0.1 M sodium acetate pH 4.5 soaked in: 27% PEG3350, 0.2 M LiSO4, 0.1 M sodium acetate pH 4.5, 20% DMSO, 10 mM compound