3SEQ

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-07-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.98
Spacegroup name	P 41 21 2
Unit cell lengths	178.166, 178.166, 214.907
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.091 - 2.734
R-factor	0.1652
Rwork	0.163
R-free	0.21240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dla
RMSD bond length	0.012
RMSD bond angle	1.470
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	2.850
High resolution limit [Å]	2.734	2.734
Number of reflections	88274
<I/σ(I)>	15.6	3.7
Completeness [%]	96.6	91.2
Redundancy	14.5	8.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	8	288	1.4 M ammonium citrate tribasic dihydrate, 7.5 % glycerol, pH 8.0, EVAPORATION, temperature 288K