5CXI

Crystal structure of Mycobacterium tuberculosis KstR in complex with 3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA (4-BNC-CoA)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2015-03-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	I 1 2 1
Unit cell lengths	49.777, 67.264, 124.234
Unit cell angles	90.00, 96.79, 90.00

Refinement procedure

Resolution	39.831 - 2.000
R-factor	0.2446
Rwork	0.243
R-free	0.27520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.614
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((dev_2006: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.880	2.050
High resolution limit [Å]	2.000	2.000
Rmerge		1.042
Number of reflections	27478
<I/σ(I)>	0.19	3.4
Completeness [%]	99.6	99
Redundancy	8.3	8.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1 M MES/imidazole pH 6.5, 10% PEG 4000, 20% glycerol, 0.02 M sodium formate, 0.02 M ammonium acetate, 0.02 M trisodium citrate, 0.02 M sodium potassiuml L-tartrate, 0.02 M sodium oxamate