4QJI

Crystal Structure of the C-terminal CTP-binding domain of a Phosphopantothenoylcysteine decarboxylase/phosphopantothenate-cysteine ligase with bound CTP from Mycobacterium smegmatis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2014-02-26
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97857
Spacegroup name	P 65
Unit cell lengths	90.580, 90.580, 109.570
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.110 - 2.650
R-factor	0.1952
Rwork	0.192
R-free	0.24820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.759
Data scaling software	XSCALE
Phasing software	BALBES
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.720
High resolution limit [Å]	2.650	11.850	2.650
Rmerge	0.059	0.017	0.490
Number of reflections	14512	142	1091
<I/σ(I)>	16.72	58.97	2.13
Completeness [%]	97.5	81.1	99.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	289	Wiz3/4(f7): 25% PEG-1500, 0.1M MMT Buffer, pH=7.0; protein was incubated with 10mM each CTP and pantothenate, VAPOR DIFFUSION, SITTING DROP, temperature 289K