7NTH

Structure of TAK1 in complex with compound 54

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-09
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.966
Spacegroup name	I 2 2 2
Unit cell lengths	58.421, 134.783, 145.449
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.210 - 1.970
R-factor	0.1825
Rwork	0.180
R-free	0.22470
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.013
RMSD bond angle	1.582
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	REFMAC (5.8.0158)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.210	2.080
High resolution limit [Å]	1.970	1.970
Rmerge	0.081	0.445
Rmeas	0.096	0.530
Rpim	0.050	0.283
Number of reflections	40707	5958
<I/σ(I)>	7.1	1.3
Completeness [%]	99.3	99.9
Redundancy	3.3	3.3
CC(1/2)	0.996	0.910

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	293	0.30 M Sodium Chloride, 0.60 M Sodium Citrate, 0.10 M Tris-HCl pH 7.6