4ZRW

Structure of cow mincle complexed with trehalose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-18
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.03320
Spacegroup name	P 31 2 1
Unit cell lengths	97.800, 97.800, 45.200
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.349 - 2.600
R-factor	0.1546
Rwork	0.152
R-free	0.20750
RMSD bond length	0.015
RMSD bond angle	1.158
Data scaling software	Aimless (0.1.26)
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.900	48.900	2.720
High resolution limit [Å]	2.600	9.010	2.600
Rmerge	0.102	0.049	0.481
Rpim	0.054	0.026	0.271
Total number of observations	33591	872	3715
Number of reflections	7737
<I/σ(I)>	9.7	20.1	2.3
Completeness [%]	98.6	98.6	97.4
Redundancy	4.3	4.2	4
CC(1/2)	0.994	0.997	0.759

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	290	protein solution: 7.2 mg/mL mincle, 5 mM CaCl2, 10 mM Tris (pH 8.0), 25 mM NaCl and 30 mM trehalose. Reservoir solution: 2% Peg 3.35K, 0.2 MgCl2, 0.1 M Tris pH=8.5