3HPS

Crystal structure of Mycobacterium tuberculosis LeuA complexed with ketoisocaproate (KIC)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	110
Detector technology	IMAGE PLATE
Collection date	2004-12-25
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5417
Spacegroup name	P 1 21 1
Unit cell lengths	54.411, 154.848, 68.882
Unit cell angles	90.00, 97.65, 90.00

Refinement procedure

Resolution	50.000 - 1.800
R-factor	0.15998
Rwork	0.158
R-free	0.20476
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1sr9
RMSD bond length	0.016
RMSD bond angle	1.506
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.850
High resolution limit [Å]	1.800	1.800
Number of reflections	89717
Completeness [%]	90.0	49

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.25	291	Sodium citrate, PEG MME 2000, pH 6.25, VAPOR DIFFUSION, SITTING DROP, temperature 291K