5EBJ

Joint X-ray/neutron structure of reversibly photoswitching chromogenic protein, Dathail

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	ANGER CAMERA
Collection date	2014-09-23
Detector	ORNL
Wavelength(s)	2.0-4.0
Spacegroup name	P 21 21 2
Unit cell lengths	77.209, 82.049, 40.889
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.500
Rwork	0.305
R-free	0.34400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.300
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	nCNS (1.0.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	2.560	2.180
High resolution limit [Å]	2.500	2.500	2.100
Rmerge	0.317	0.263	0.584
Number of reflections	6158
<I/σ(I)>	3.9	2.2	2.2
Completeness [%]	63.6	47.9	100
Redundancy	1.4	0.8	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	0.2M Magnesium Chloride, 0.1M Bis-Tris:HCl pH 6.5, 25% PEG 3350
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	0.2M Magnesium Chloride, 0.1M Bis-Tris:HCl pH 6.5, 25% PEG 3350