1LU4

1.1 ANGSTROM RESOLUTION CRYSTAL STRUCTURE OF A SECRETED MYCOBACTERIUM TUBERCULOSIS DISULFIDE OXIDOREDUCTASE HOMOLOGOUS TO E. COLI DSBE: IMPLICATIONS FOR FUNCTIONS

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X8C
Synchrotron site	NSLS
Beamline	X8C
Temperature [K]	200
Detector technology	CCD
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9792
Spacegroup name	P 43 21 2
Unit cell lengths	60.640, 60.640, 79.775
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 * - 1.100 *
R-factor	0.1526
Rwork	0.152
R-free	0.20300 *
Structure solution method	AB INITIO
RMSD bond length	0.020 *
RMSD bond angle	1.713 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHELX
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.990	1.190
High resolution limit [Å]	1.500 *	1.120
Rmerge	0.088 *	0.457 *
Total number of observations	285221 *
Number of reflections	45334 *
<I/σ(I)>	6.8	11.4
Completeness [%]	99.9 *	100
Redundancy	8.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	7.4	300	2.2M ammonium sulfate, 5% isopropanol, 20% glycerol, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 300K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop		0.5 (M)
2	1	drop	Tris-HCl	0.1 (M)	pH7.4
3	1	reservoir	ammonium sulfate	2.2 (M)
4	1	reservoir	isopropyl alcohol	5 (%)
5	1	reservoir	glycerol	20 (%)