6C4Q

1.16 Angstrom Resolution Crystal Structure of Acyl Carrier Protein Domain (residues 1-100) 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 43 21 2
Unit cell lengths	51.889, 51.889, 74.427
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.130 - 1.160
R-factor	0.13029
Rwork	0.130
R-free	0.14456
Structure solution method	SAD
RMSD bond length	0.009
RMSD bond angle	1.392
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.180
High resolution limit [Å]	1.160	1.160
Rmerge	0.092	0.808
Rmeas	0.096	0.855
Rpim	0.028	0.276
Number of reflections	35889	1749
<I/σ(I)>	37.4	2.8
Completeness [%]	99.9	100
Redundancy	11.5	9.4
CC(1/2)		0.798

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.3	293	Protein: 10.4 mg/ml, 0.5M Sodium chloride, 0.01M Tris pH 8.3; Screen: AmSO4 (H8) 3.0M Ammonium sulfate, 1% (w/v) MPD. Cryo: Screen + 25% Ethylene Glycol