4XBW

R2-like ligand-binding oxidase with aerobically reconstituted dimanganese cofactor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-05-03
Detector	RAYONIX MX-225
Wavelength(s)	0.918410
Spacegroup name	I 2 2 2
Unit cell lengths	56.374, 97.153, 128.067
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.760 - 1.991
R-factor	0.1796
Rwork	0.177
R-free	0.22430
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4hr4
RMSD bond length	0.022
RMSD bond angle	1.313
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	PHENIX ((phenix.refine: dev_1606))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.110
High resolution limit [Å]	1.990	1.990
Rmerge	0.037	0.732
Number of reflections	24406
<I/σ(I)>	21.93	1.92
Completeness [%]	99.5	98.7
Redundancy	4.1	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	295	22.5 % (w/v) PEG1500, 0.1 M HEPES-Na, pH 7.0, 22.5 % (w/v) PEG1500, 0.1 M HEPES-Na, pH 7.0