4HVJ

Crystal structure of a putative uncharacterized protein from Mycobacterium tuberculosis in complex with AMP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2012-09-13
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	42.520, 76.250, 105.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.490 - 2.100
R-factor	0.1799
Rwork	0.177
R-free	0.22670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hec
RMSD bond length	0.011
RMSD bond angle	1.518
Data scaling software	XSCALE
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.079	0.018	0.398
Number of reflections	20675	285	1427
<I/σ(I)>	20.87	76.5	4.7
Completeness [%]	99.3	96.9	94.1
Redundancy	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	290	EMBio JCSG+ G1 opt: 25% Jeffamine ED2003 pH 7.0, 100mM HEPES pH 7.0; MytuD.18400.a.A1.PS01434 at 25.6mg/m, soak and cryo: 35% Jeffamine ED2003, 100mM HEPES pH 7.0, 2.5M AMP, 2.5mM MgCl2 for 1 hour, VAPOR DIFFUSION, SITTING DROP, temperature 290K