2I6Y

Structure and Mechanism of Mycobacterium tuberculosis Salicylate Synthase, MbtI

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X26C
Synchrotron site	NSLS
Beamline	X26C
Temperature [K]	100
Detector technology	CCD
Collection date	2004-01-01
Detector	ADSC QUANTUM 4
Wavelength(s)	1.0698, 0.9745, 0.97971
Spacegroup name	C 2 2 21
Unit cell lengths	49.206, 143.603, 123.759
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 2.500
R-factor	0.252
Rwork	0.232
R-free	0.29400
Structure solution method	MAD
RMSD bond length	0.014
RMSD bond angle	1.822
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE (2.08)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.560
High resolution limit [Å]	2.500	6.160	2.500
Rmerge	0.062	0.028	0.771
Number of reflections	15501
<I/σ(I)>	12.6
Completeness [%]	99.1	95.1	98.2
Redundancy	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	2M sodium formate, 0.1M sodium acetate pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	2M sodium formate, 0.1M sodium acetate pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K