6OFC

Crystal structure of M. tuberculosis glutamine-dependent NAD+ synthetase complexed with Sulfonamide derivative 1, pyrophosphate, and glutamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-03-16
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.98
Spacegroup name	P 41 21 2
Unit cell lengths	179.270, 179.270, 208.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.090 - 3.140
R-factor	0.1886
Rwork	0.186
R-free	0.23530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dla
RMSD bond length	0.007
RMSD bond angle	0.947
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHENIX
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.560	3.310
High resolution limit [Å]	3.140	3.140
Rmerge	0.181
Number of reflections	58806	8258
<I/σ(I)>	12.9	3.5
Completeness [%]	99.0	96.4
Redundancy	11.2	8.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	288	1.6 M AMMONIUM CITRATE TRIBASIC DIHYDRATE, 10 % GLYCEROL