7MGK

TNNI3K complexed with 1-(3,5-dichloro-4-((6-(methylamino)pyrimidin-4-yl)oxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	93
Detector technology	CCD
Collection date	2009-05-08
Detector	ADSC QUANTUM 315
Wavelength(s)	1
Spacegroup name	P 1
Unit cell lengths	64.673, 75.072, 95.235
Unit cell angles	83.28, 85.95, 74.79

Refinement procedure

Resolution	41.508 - 3.100
R-factor	0.1984
Rwork	0.196
R-free	0.23870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	unpublished structure
RMSD bond length	0.005
RMSD bond angle	0.882
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX (dev_1148)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.900
High resolution limit [Å]	2.800	6.030	2.800
Rmerge	0.098	0.051	0.638
Total number of observations	107295
Number of reflections	32581	4232	340
<I/σ(I)>	10.2
Completeness [%]	76.7	99.7	8
Redundancy	3.3	3.8	1.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	283	0.1 M HEPES pH 7.0, 15% tacsimate, and 2% PEG3350