3HYS

Structure of Rv0554 from Mycobacterium tuberculosis complexed with Malonic Acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	110
Detector technology	CCD
Collection date	2008-11-20
Detector	ADSC QUANTUM 210
Spacegroup name	P 41 21 2
Unit cell lengths	100.435, 100.435, 135.064
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.300
R-factor	0.169
Rwork	0.166
R-free	0.22300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.026
RMSD bond angle	1.940
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.059	0.267
Number of reflections	31386
<I/σ(I)>	35.603	7.6
Completeness [%]	99.8	100
Redundancy	8.1	7.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.92	291	95% (0.1M NaAcetate pH 4.92, 2% MPD, 15% Ethylene glycol) and 5% Malonic acid 1.65M, VAPOR DIFFUSION, HANGING DROP, temperature 291K