6O7F

Mycobacterium tuberculosis L-alanine dehydrogenase x-ray structure in complex with N6-isobutyl adenosine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-03-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9774
Spacegroup name	H 3 2
Unit cell lengths	88.423, 88.423, 289.991
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.332 - 2.303
R-factor	0.1924
Rwork	0.190
R-free	0.23380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.773
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((dev-2762_1694: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.340
High resolution limit [Å]	2.300	2.300
Rmerge		0.989
Rpim		0.460
Number of reflections	19578	17111
<I/σ(I)>	18.6	1.2
Completeness [%]	98.7	98.6
Redundancy	7.3	7.3
CC(1/2)		0.620

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.4	298	2M ammonium sulfate, 5% 2-propanol