3S4K

Structure of a putative esterase Rv1847/MT1895 from Mycobacterium tuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-05-14
Detector	ADSC QUANTUM 210
Wavelength(s)	0.97
Spacegroup name	P 1 2 1
Unit cell lengths	41.722, 50.642, 60.506
Unit cell angles	90.00, 92.76, 90.00

Refinement procedure

Resolution	38.820 - 1.700
R-factor	0.1727
Rwork	0.171
R-free	0.19700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1q4t
RMSD bond length	0.012
RMSD bond angle	1.357
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.730
High resolution limit [Å]	1.700	4.610	1.700
Rmerge	0.083	0.052	0.235
Number of reflections	27452
<I/σ(I)>	10.7
Completeness [%]	98.9	99.5	86.7
Redundancy	4.3	4.3	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	289	0.2M LiCl, 0.1M MES pH 6.0, 20% PEG6000. Cryo protection in 25% ethylene glycol, VAPOR DIFFUSION, SITTING DROP, temperature 289K