4ZRA

CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS LPRG BINDING TO TRIACYLGLYCERIDE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	193
Detector technology	CCD
Collection date	2014-03-23
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.987
Spacegroup name	C 1 2 1
Unit cell lengths	95.677, 71.593, 61.894
Unit cell angles	90.00, 106.55, 90.00

Refinement procedure

Resolution	30.670 - 1.830
R-factor	0.2052
Rwork	0.204
R-free	0.23440
RMSD bond length	0.018
RMSD bond angle	1.914
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.860
High resolution limit [Å]	1.830	4.970	1.830
Rmerge	0.118	0.074	0.785
Rmeas	0.125	0.081	0.836
Rpim	0.042	0.030	0.282
Total number of observations	330774
Number of reflections	35238
<I/σ(I)>	7.4
Completeness [%]	99.9	99.6	99.4
Redundancy	9.4	7.4	8.6
CC(1/2)		0.995	0.804

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	sodium acetate buffer, PEG3350