6NHH

Rhodobacter sphaeroides bc1 with azoxystrobin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-06
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	89.309, 154.655, 100.939
Unit cell angles	90.00, 95.36, 90.00

Refinement procedure

Resolution	39.285 - 3.000
R-factor	0.2646
Rwork	0.264
R-free	0.28160
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX (dev_3339)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.070
High resolution limit [Å]	3.000	7.390	3.000
Rmerge	0.198	0.051
Rmeas	0.197	0.055
Rpim	0.096	0.020	0.686
Total number of observations	396134
Number of reflections	54693	3700	3658
<I/σ(I)>	4.4
Completeness [%]	100.0	99.5	100
Redundancy	7.2	7.6	6.8
CC(1/2)		0.999	0.600

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	57 mg/ml protein incubated with 3.5 mM azoxystrobin (ChemService). Diluted with 50 mM Tris 7.5 pH, 200 mM NaCl, 200 mM Histidine, 0.5% b-OG, 10 % glycerol, 5 mM NaN3 and 1.25 mM NaAscorbate. This solution is treated with 0.12-0.30% SMC and 5-8% PEG400 and 10 mM Sr(NO3)2