5CW8

Crystal structure of Mycobacterium tuberculosis KstR in complex with 3-oxo-4-cholesten-26-oyl-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	2015-04-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	I 1 2 1
Unit cell lengths	49.694, 67.095, 124.231
Unit cell angles	90.00, 96.74, 90.00

Refinement procedure

Resolution	47.797 - 2.600
R-factor	0.1962
Rwork	0.194
R-free	0.23550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bjb
RMSD bond length	0.010
RMSD bond angle	0.654
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]	47.800	2.720
High resolution limit [Å]	2.600	2.600
Rmerge	0.197	0.818
Number of reflections	12603
<I/σ(I)>	6.7	2.3
Completeness [%]	100.0	100
Redundancy	6.4	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	0.01 M nickel (II) chloride hexahydrate, 0.1 M Tris pH 8.5, 1.0 M lithium sulfate monohydrate