5KBH

CRYSTAL STRUCTURE OF THE AROMATIC SENSOR DOMAIN OF MOPR IN COMPLEX WITH 3-CHLORO-PHENOL

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	45.609, 93.373, 120.309
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.820 - 2.550
R-factor	0.20273
Rwork	0.199
R-free	0.26708
Structure solution method	SAD
RMSD bond length	0.012
RMSD bond angle	1.589
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	Auto-Rickshaw
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.600
High resolution limit [Å]	2.550	2.550
Rmerge	0.100	0.570
Number of reflections	17367
<I/σ(I)>	10.48	2.31
Completeness [%]	99.5	97.5
Redundancy	3.79	3.86

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)