5KTH

Structure of cow mincle complexed with brartemicin

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	98.332, 98.332, 45.636
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.450 - 2.210
R-factor	0.17
Rwork	0.168
R-free	0.21000
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4zrw
RMSD bond length	0.014
RMSD bond angle	0.983
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]	33.450	33.450	2.270
High resolution limit [Å]	2.200	9.060	2.200
Rmerge	0.078	0.054	0.357
Number of reflections	13146
<I/σ(I)>	10.8
Completeness [%]	99.5	96.8	97.8
Redundancy	5	4.4	5
CC(1/2)	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	295	protein solution: 4.1 mg/mL mincle, 5 mM CaCl2, 10 mM Tris (pH 8.0), 25 mM NaCl and 5 mM brartemicin. Reservoir solution: 25% Peg 3.35K, 0.2 NaCl2, 0.1 M Bis-Tris pH=5.5.