5U7N

CRYSTAL STRUCTURE OF A CHIMERIC CUA DOMAIN (SUBUNIT II) OF CYTOCHROME BA3 FROM THERMUS THERMOPHILUS WITH THE AMICYANIN LOOP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER D8 QUEST
Temperature [K]	100
Detector technology	CMOS
Collection date	2014-05-30
Detector	BRUKER PHOTON 100
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	94.352, 100.701, 101.103
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.180 - 2.300
R-factor	0.1783
Rwork	0.176
R-free	0.22580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2cua
RMSD bond length	0.010
RMSD bond angle	1.070
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.180	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.148	0.931
Number of reflections	42870
<I/σ(I)>	12.2	2.2
Completeness [%]	98.8	97.5
Redundancy	8	8.2
CC(1/2)	0.996	0.783

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295	60 % (4S)-2-METHYL-2,4-PENTANEDIOL