6GLL

Crystal structure of hMTH1 N33A 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 21
Unit cell lengths	45.907, 47.694, 124.442
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.535 - 1.395
R-factor	0.1842
Rwork	0.184
R-free	0.19910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.111
RMSD bond angle	2.054
Data reduction software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.480
High resolution limit [Å]	1.400	1.400
Rmeas	0.033	0.080
Number of reflections	100436	16359
<I/σ(I)>	22.02	9.96
Completeness [%]	95.5	96.2
Redundancy	1.92	1.8
CC(1/2)	0.998	0.991

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