7MGJ

TNNI3K complexed with N-methyl-4-(4-(3-(3-(trifluoromethyl) phenyl) ureido) phenoxy)picolinamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	93
Detector technology	CCD
Collection date	2008-06-27
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1
Spacegroup name	P 1
Unit cell lengths	84.183, 91.623, 88.154
Unit cell angles	93.33, 117.69, 113.54

Refinement procedure

Resolution	43.960 - 2.950
R-factor	0.1967
Rwork	0.195
R-free	0.22760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	unpublished structure
RMSD bond length	0.010
RMSD bond angle	1.333
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]	80.000	80.000	3.040
High resolution limit [Å]	2.912	6.750	2.950
Rmerge	0.089	0.045	0.464
Number of reflections	43990	3649	3627
<I/σ(I)>	11.7
Completeness [%]	98.9	98.3	97.4
Redundancy	3.8	3.9	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	0.3 M NaK tartrate, 0.1M HEPES pH7