9V6C

Neutron crystal structure of the oxidized form of b5R at pD 7.5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	NUCLEAR REACTOR
Source details	FRM II BEAMLINE BIODIFF
Synchrotron site	FRM II
Beamline	BIODIFF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2017-02-16
Detector	BIODIFF
Wavelength(s)	2.66
Spacegroup name	P 21 21 21
Unit cell lengths	48.558, 72.100, 84.769
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.590 - 1.450
R-factor	0.1787
Rwork	0.177
R-free	0.20540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.025
RMSD bond angle	1.959

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.480
High resolution limit [Å]	1.450	1.450
Rmerge	0.128	0.356
Rpim	0.091	0.328
Number of reflections	54529	2804
<I/σ(I)>	6.6	2.3
Completeness [%]	88.3
Redundancy	2.6
CC(1/2)	0.982	0.700

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	292	12% PEG 3350, 10mM potassium phosphate pH 7.5