4IHI

Crystal structure of the Delta-pyrroline-5-carboxylate dehydrogenase from Mycobacterium tuberculosis bound with NAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-07-22
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.953688
Spacegroup name	P 6 2 2
Unit cell lengths	163.937, 163.937, 194.025
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.510 - 2.250
R-factor	0.27665
Rwork	0.275
R-free	0.30723
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	1.928
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.650	29.650	2.020
High resolution limit [Å]	1.910	6.050	1.910
Number of reflections	73091
Completeness [%]	99.8	99.1	98.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.1	291	0.1 M Bicine/Tris pH 8.1, 12% polyethylene glycol (PEG) 1000, 12% PEG 3350, 12% 2-methyl-2,4-pentandiol (MPD), 0.03 M sodium nitrate, 0.03 M disodium hydrogen phosphate and 0.03 M ammonium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 291K