6M0P

Hydroxylamine oxidoreductase in complex with juglone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-04
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.0000
Spacegroup name	P 21 21 2
Unit cell lengths	139.340, 141.070, 106.090
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.770 - 2.780
R-factor	0.2575
Rwork	0.256
R-free	0.29240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4n4n
RMSD bond length	0.003
RMSD bond angle	1.018
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX (1.17.1-3660)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.030	2.950
High resolution limit [Å]	2.780	2.780
Rmeas	0.394	1.980
Number of reflections	101458	16383
<I/σ(I)>	6.74	1.34
Completeness [%]	99.9	99.8
Redundancy	7.8	7.7
CC(1/2)	0.980	0.622

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.3	293	MES-NaOH, PEG 400, potassium nitrate