5KTI

Structure of cow mincle complexed with KMJ1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-01-24
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97946
Spacegroup name	P 31 2 1
Unit cell lengths	98.348, 98.348, 45.666
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.460 - 1.800
R-factor	0.1792
Rwork	0.178
R-free	0.20420
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4zrw
RMSD bond length	0.015
RMSD bond angle	0.913
Data reduction software	XDS
Data scaling software	Aimless (0.5.17)
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.460	33.460	1.830
High resolution limit [Å]	1.800	8.990	1.800
Rmerge	0.056	0.033	0.535
Number of reflections	23855
<I/σ(I)>	14.5
Completeness [%]	99.5	98.5	94.2
Redundancy	5	4.8	4.8
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	295	protein solution: 10 mg/mL mincle, 5 mM CaCl2, 10 mM Tris (pH 8.0), 25 mM NaCl and 5 mM KMJ-1. Reservoir solution: 20% Peg 4K, 20% 2-Propanol and 0.1 M Sodium Acetate pH=5.6