3SEZ

Crystal structure of C176A mutant of glutamine-dependent NAD+ synthetase from M. tuberculosis in complex with ATP and NaAD+

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	ADSC QUANTUM 315r
Wavelength(s)	0.98
Spacegroup name	P 41 21 2
Unit cell lengths	178.407, 178.407, 216.303
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.330 - 2.653
R-factor	0.1746
Rwork	0.172
R-free	0.21420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dla
RMSD bond length	0.014
RMSD bond angle	1.535
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (phenix)
Refinement software	PHENIX ((phenix.refine: 1.7.1_743))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.740
High resolution limit [Å]	2.650	2.650
Number of reflections	99130
<I/σ(I)>	27.4	4.4
Completeness [%]	98.1	91
Redundancy	14.2	8.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7.5	288	1.4 M ammonium citrate tribasic dihydrate, 10 % glycerol, pH 7.5, EVAPORATION, temperature 288K