4N9Q

Crystal structure of paAzoR1 bound to ubiquinone-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	CCD
Collection date	2011-12-02
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.87260
Spacegroup name	P 31 2 1
Unit cell lengths	82.402, 82.402, 108.472
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.180 - 2.000
R-factor	0.1877
Rwork	0.185
R-free	0.23570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2v9c
RMSD bond length	0.003
RMSD bond angle	0.714
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER
Refinement software	PHENIX (dev_1448)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	71.362	43.180	2.110
High resolution limit [Å]	2.000	6.330	2.000
Rmerge		0.034	0.462
Total number of observations		4891	6779
Number of reflections	26575
<I/σ(I)>	17.1	15.7	1.7
Completeness [%]	90.7	99	64
Redundancy	4.7	4.8	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	298	1.6 M ammonium sulphate, 0.1 M HEPES pH 7.5, vapor diffusion, temperature 298K