3V1U

Crystal structure of a beta-ketoacyl reductase FabG4 from Mycobacterium tuberculosis H37Rv complexed with NAD+ and Hexanoyl-CoA at 2.5 Angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	103
Detector technology	IMAGE PLATE
Collection date	2011-12-03
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 32 2 1
Unit cell lengths	103.059, 103.059, 76.047
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	89.250 - 2.500
R-factor	0.19208
Rwork	0.190
R-free	0.24047
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3q6i
RMSD bond length	0.017
RMSD bond angle	1.790
Data scaling software	SCALA (3.3.9)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC (5.5.0095)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	89.252	19.772	2.630
High resolution limit [Å]	2.497	7.900	2.500
Rmerge		0.021	0.848
Number of reflections	16296
<I/σ(I)>	18.9	26.5	0.9
Completeness [%]	98.8	93.7	97.5
Redundancy	7.5	6.8	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	300	45% Polypropylene Glycol, 0.1M MES pH 6.5, 10mM Hexanoyl CoA, VAPOR DIFFUSION, HANGING DROP, temperature 300K