5NKU

Joint neutron/X-ray structure of dimeric chlorite dismutase from Cyanothece sp. PCC7425

Experimental procedure

Experimental method	LAUE
Source type	NUCLEAR REACTOR
Source details	ORNL Spallation Neutron Source BEAMLINE MANDI
Synchrotron site	ORNL Spallation Neutron Source
Beamline	MANDI
Temperature [K]	293
Detector technology	CCD
Collection date	2015-11-30
Detector	ORNL ANGER CAMERA
Wavelength(s)	2.00 - 4.00
Spacegroup name	P 1
Unit cell lengths	52.427, 53.015, 55.337
Unit cell angles	107.30, 98.54, 109.86

Refinement procedure

Resolution	17.223 - 2.350
R-factor	0.24
Rwork	0.239
R-free	0.25330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qpi
RMSD bond length	0.017
RMSD bond angle	1.630
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	PHENIX ((dev_2689: ???))

Data quality characteristics

	Overall
Low resolution limit [Å]	19.489
High resolution limit [Å]	2.000
Number of reflections	27988
<I/σ(I)>	5.6
Completeness [%]	80.6
Redundancy	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIQUID DIFFUSION	6.5	293	0.15 M MgSO4, 0.1 M MES pH 6.5, 30% PEG 3350 grown in capillary counter-diffusion set up and buffer exchanged for 0.15 M MgSO4, 0.1 M Tris HCl pH 9.0, 30% PEG 3350, all dissolved in D2O.
1	LIQUID DIFFUSION	6.5	293	0.15 M MgSO4, 0.1 M MES pH 6.5, 30% PEG 3350 grown in capillary counter-diffusion set up and buffer exchanged for 0.15 M MgSO4, 0.1 M Tris HCl pH 9.0, 30% PEG 3350, all dissolved in D2O.