3P2Y

Crystal structure of alanine dehydrogenase/pyridine nucleotide transhydrogenase from Mycobacterium smegmatis

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	2010-08-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97946
Spacegroup name	P 61 2 2
Unit cell lengths	89.760, 89.760, 179.570
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.150 - 1.820
R-factor	0.1665
Rwork	0.165
R-free	0.19630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1l7d
RMSD bond length	0.015
RMSD bond angle	1.428
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.870
High resolution limit [Å]	1.820	8.140	1.820
Rmerge	0.052	0.026	0.234
Number of reflections	38305	537	2309
<I/σ(I)>	42.32	83.8	11.1
Completeness [%]	97.8	98.4	81.2
Redundancy	17.3		14.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	289	21.6 mg/mL MysmA.00681.a.A1 PS00596 against PACT screen condition C11 20% PEG 6000, 0.1 M Hepes pH 7.0, 0.2 M CaCl2, cryo-protected with 25% ethylene glycol, crystal tracking ID 215904c11, VAPOR DIFFUSION, SITTING DROP, temperature 289K