4N1U

Structure of human MTH1 in complex with TH588

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	2013-05-28
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.91841
Spacegroup name	P 21 21 21
Unit cell lengths	57.658, 66.073, 72.477
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.828 - 1.600
R-factor	0.1814
Rwork	0.180
R-free	0.20420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3zr1
RMSD bond length	0.011
RMSD bond angle	1.578
Data scaling software	SCALA (3.3.20)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.828	48.828	1.680
High resolution limit [Å]	1.595	5.050	1.600
Rmerge		0.025	0.645
Total number of observations		7896	33804
Number of reflections	37527
<I/σ(I)>	17.4	17.7	1.2
Completeness [%]	99.8	99.9	98.8
Redundancy	6.5	5.9	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	3.5	292	22% PEG 6000, 0.1 M Sodium Acetate pH 3.5, 0.2 M Lithium Sulfate, temperature 292K, VAPOR DIFFUSION, SITTING DROP