4OKI

X-ray structure of the nucleotide-binding subdomain of the enoylreductase domain of PpsC from Mycobacterium tuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-09-30
Detector	MAR CCD 165 mm
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	59.885, 78.743, 88.796
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.000 - 1.500
R-factor	0.1838
Rwork	0.182
R-free	0.21800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.026
RMSD bond angle	2.511
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]			1.480
High resolution limit [Å]	1.400	4.190	1.400
Rmerge	0.031	0.013	0.013
Number of reflections	67717	2676	5298
<I/σ(I)>	16.82	44.51	0.51
Completeness [%]	81.3	79.5	39.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	285	10% MPD, MES 0.1 M pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 285K