6F1X

Complex between MTH1 and compound 7 (a 7-azaindole-2-amide derivative)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-06-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97626
Spacegroup name	P 21 21 21
Unit cell lengths	60.380, 67.270, 82.290
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.680 - 1.900
R-factor	0.19663
Rwork	0.194
R-free	0.24483
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3q93
RMSD bond length	0.012
RMSD bond angle	1.519
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.680	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.164	1.732
Rmeas	0.171	1.804
Rpim	0.047	0.498
Number of reflections	26731	2581
<I/σ(I)>	12.4	1.6
Completeness [%]	98.8	98.2
Redundancy	13.1	12.7
CC(1/2)	0.998	0.597

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	3.6	277	26% PEG6000, 0.1M Na-acetate pH 3.6, 0.22M LiSO4