6C4V

1.9 Angstrom Resolution Crystal Structure of Acyl Carrier Protein Domain (residues 1350-1461) of Polyketide Synthase Pks13 from Mycobacterium tuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2017-10-17
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 61 2 2
Unit cell lengths	58.189, 58.189, 101.683
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.090 - 1.900
R-factor	0.19478
Rwork	0.193
R-free	0.21731
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	1.237
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.062	0.720
Rmeas	0.064	0.741
Rpim	0.015	0.172
Number of reflections	8588	408
<I/σ(I)>	46.7	5.2
Completeness [%]	100.0	100
Redundancy	17.7	18.2
CC(1/2)		0.924

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	Protein: 9.0 mg/ml, 0.01M Tris pH 8.3; Screen: PEGs II (B2) 0.01M Zinc sulfate, 0.1M MES pH 6.5, 25% (w/v) PEG 550 MME