5KBI

CRYSTAL STRUCTURE OF THE AROMATIC SENSOR DOMAIN OF MOPR IN COMPLEX WITH CATACHOL

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-09-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95
Spacegroup name	P 21 21 21
Unit cell lengths	45.354, 93.122, 119.853
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.980 - 2.900
R-factor	0.20199
Rwork	0.194
R-free	0.29966
Structure solution method	SAD
RMSD bond length	0.013
RMSD bond angle	1.827
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	Auto-Rickshaw
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.950
High resolution limit [Å]	2.900	2.900
Rmerge	0.130	0.830
Number of reflections	11761
<I/σ(I)>	11.62	2.49
Completeness [%]	99.1	97.5
Redundancy	4.35	4.42

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.6	293	0.1 M LISO4, 12% W/V PEG 6000, 0.1M TRI-SODIUM CITRATE (PH 5.6)