3QUA

Crystal structure of a putative uncharacterized protein and possible Molybdenum cofactor protein 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	2011-02-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97946
Spacegroup name	P 42 21 2
Unit cell lengths	123.690, 123.690, 64.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.100
R-factor	0.1677
Rwork	0.165
R-free	0.21100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2a33
RMSD bond length	0.016
RMSD bond angle	1.362
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		2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.089	0.023	0.402
Number of reflections	29503	397	2185
<I/σ(I)>	23.67	59.89	6.61
Completeness [%]	98.9	98.5	100
Redundancy	12.4		12.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289	MysmA.00620.b.A1.PW29675 at 15.2 mg/mL against PACT screen condition H12, 0.2 M Na malonate, 0.1 M BisTris propane pH 8.5, 20% PEG 3350, crystal tracking ID 216038h12, VAPOR DIFFUSION, SITTING DROP, temperature 289K