6GLG

Crystal structure of hMTH1 F27A in complex with LW14 in the presence of acetate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 21 21 2
Unit cell lengths	60.230, 66.426, 36.405
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.619 - 1.313
R-factor	0.1939
Rwork	0.193
R-free	0.21070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4c9x
RMSD bond length	0.005
RMSD bond angle	0.805
Data reduction software	XDS
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.390
High resolution limit [Å]	1.310	1.310
Rmeas	0.032	0.559
Number of reflections	64015	10341
<I/σ(I)>	15.65	1.82
Completeness [%]	94.9	94.7
Redundancy	1.89	1.74
CC(1/2)	0.999	0.768

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