7KCU

Joint neutron/X-ray structure of Oxyferrous Dehaloperoxidase B

Experimental procedure

Experimental method	LAUE
Source type	NUCLEAR REACTOR
Source details	ORNL High Flux Isotope Reactor BEAMLINE CG4D
Synchrotron site	ORNL High Flux Isotope Reactor
Beamline	CG4D
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	2017-02-24
Detector	MAATEL IMAGINE
Wavelength(s)	2.8-4.6
Spacegroup name	P 21 21 21
Unit cell lengths	60.830, 67.100, 69.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.484 - 2.215
R-factor	0.2548
Rwork	0.249
R-free	0.30490
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	17.480	2.320	2.020
High resolution limit [Å]	2.200	2.200	1.950
Rmerge			0.135
Rmeas			0.191
Rpim	0.106	0.201	0.135
Number of reflections	11267	1327	2077
<I/σ(I)>	4.7
Completeness [%]	79.3	65.6	98.4
Redundancy	5.5	2.2	1.9
CC(1/2)			0.938

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.4	277	2000 MPEG, ammonium sulfate, cacodylate
1	VAPOR DIFFUSION, SITTING DROP	6.4	277	2000 MPEG, ammonium sulfate, cacodylate