3NFW

Crystal structure of nitrilotriacetate monooxygenase component B (A0R521 homolog) from Mycobacterium thermoresistibile

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-05-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	48.450, 91.020, 165.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.560 - 1.600
R-factor	0.188
Rwork	0.186
R-free	0.21750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rz0
RMSD bond length	0.015
RMSD bond angle	1.273
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		1.640
High resolution limit [Å]	1.600	7.160	1.600
Rmerge	0.095	0.048	0.428
Number of reflections	97350	1143	7102
<I/σ(I)>	14.4	25.2	5.4
Completeness [%]	99.8	91.9	99.9
Redundancy	14.5		13.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	289	68.9 mg/mL protein against PACT screen condition B10, 0.2 M MgCl2, 0.1 M MES pH 6.0, 20% PEG 6000 with 20% glycerol as cryo-protectant, crystal tracking ID 215735b10, VAPOR DIFFUSION, SITTING DROP, temperature 289K