4N65

Crystal structure of paAzoR1 bound to anthraquinone-2-sulphonate

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 315r
Wavelength(s)	0.97630
Spacegroup name	P 31 2 1
Unit cell lengths	81.890, 81.890, 109.380
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.346 - 1.816
R-factor	0.1635
Rwork	0.162
R-free	0.18510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.315
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	70.919	43.308	1.900
High resolution limit [Å]	1.815	5.690	1.815
Rmerge		0.030	0.351
Total number of observations		6781	14312
Number of reflections	37894
<I/σ(I)>	15.5	10.2	2.2
Completeness [%]	94.9	97.9	66
Redundancy	5.1	5	3.8

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