3WHW

MTH1 in complex with Ruthenium-based inhibitor

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	2013-03-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91841
Spacegroup name	P 21 21 21
Unit cell lengths	59.760, 67.650, 79.540
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.778 - 2.701
R-factor	0.2172
Rwork	0.215
R-free	0.26570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3zr1
RMSD bond length	0.009
RMSD bond angle	1.280
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.778	2.900
High resolution limit [Å]	2.700	2.700
Rmerge		0.633
Number of reflections	9264
<I/σ(I)>		3
Completeness [%]	99.6	99
Redundancy		5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	4	293	26% PEG 6000, 100mM Naacetate, 100mM Li-sulphate, pH 4, VAPOR DIFFUSION, temperature 293K