6P7U

CRYSTAL STRUCTURE OF THE CARBOXYLTRANSFERASE SUBUNIT OF ACC (ACCD6) IN COMPLEX WITH INHIBITOR QUIZALOFOP-P FROM MYCOBACTERIUM TUBERCULOSIS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-07-12
Detector	ADSC QUANTUM 315
Wavelength(s)	1
Spacegroup name	P 21 21 2
Unit cell lengths	149.604, 153.343, 102.863
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.762 - 2.198
R-factor	0.1725
Rwork	0.171
R-free	0.20640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g2r
RMSD bond length	0.008
RMSD bond angle	1.108
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.762	2.432
High resolution limit [Å]	2.198	2.198
Number of reflections	117732	117732
<I/σ(I)>	1.34
Completeness [%]	97.5
Redundancy	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	0.2 M Li2SO4, 0.1 M Tris pH 7, 1 M potassium sodium tartrate