3SDO

Structure of a Nitrilotriacetate monooxygenase from Burkholderia pseudomallei

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	2011-04-15
Detector	ADSC QUANTUM 210
Spacegroup name	P 21 21 21
Unit cell lengths	57.187, 92.783, 162.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.683 - 2.000
R-factor	0.1741
Rwork	0.172
R-free	0.21290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yw1
RMSD bond length	0.012
RMSD bond angle	1.282
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.683	50.000	1.980
High resolution limit [Å]	1.997	5.290	1.950
Rmerge	0.081	0.035	0.368
Number of reflections	56755
<I/σ(I)>	10.5
Completeness [%]	99.5	97.9	99.9
Redundancy	3.3	3.3	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	0.2 M sodium acetate, 0.1 M Bis Tris Propane, pH 7.5, 20% PEG3350. 38.61 mg/mL. Cryoprotection 25% ethylene glycol, VAPOR DIFFUSION, SITTING DROP, temperature 289K