9V6B

Neutron crystal structure of the oxidized form of b5R at pD 6.5

Experimental procedure

Experimental method	LAUE
Source type	SPALLATION SOURCE
Source details	J-PARC MLF BEAMLINE BL-03
Synchrotron site	JPARC MLF
Beamline	BL-03
Temperature [K]	100
Detector technology	DIFFRACTOMETER
Collection date	2014-05-24
Detector	iBIX
Wavelength(s)	2.6-4.4
Spacegroup name	P 21 21 21
Unit cell lengths	48.628, 72.233, 85.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	16.440 - 1.600
R-factor	0.1801
Rwork	0.179
R-free	0.20150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	1.520

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.690
High resolution limit [Å]	1.600	1.600
Rmerge	0.194	0.509
Rpim	0.104	0.318
Number of reflections	38402	5355
<I/σ(I)>	6.6	2.2
Completeness [%]	96.2	93.1
Redundancy	4.1	3.1
CC(1/2)	0.980	0.758

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	12% PEG 3350, 10mM potassium phosphate pD 6.5