4W1U

Crystal structure of Rv3557c/KstR2, a transcriptional repressor involved in cholesterol metabolism in Mycobacterium tuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	203
Detector technology	IMAGE PLATE
Collection date	2009-11-11
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	72.356, 90.292, 49.693
Unit cell angles	90.00, 128.21, 90.00

Refinement procedure

Resolution	26.600 - 1.875
R-factor	0.1731
Rwork	0.172
R-free	0.20020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ibd
RMSD bond length	0.007
RMSD bond angle	0.926
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.113	26.600	1.960
High resolution limit [Å]	1.860	5.890	1.860
Rmerge		0.025	0.392
Rmeas	0.050
Rpim	0.020	0.011	0.171
Total number of observations	124168	4138	14882
Number of reflections	19815
<I/σ(I)>	25.1	62	4.5
Completeness [%]	94.3	96.8	80
Redundancy	6.3	6.2	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.9	291	0.2 M citric acid, 14% MPEG 5000