7TCE

Crystal structure of delta sub IV Rhodobacter Sphaeroides bc1 with the antimalarial drug atovaquone.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-29
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	127.273, 156.388, 141.407
Unit cell angles	90.00, 96.67, 90.00

Refinement procedure

Resolution	39.430 - 3.850
R-factor	0.2417
Rwork	0.241
R-free	0.27320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5kkz
Data reduction software	HKL-2000 (0.98.7214)
Data scaling software	SCALEPACK (0.98.7214)
Phasing software	MOLREP
Refinement software	PHENIX (1.20_4444)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.940
High resolution limit [Å]	3.850	9.470	3.850
Rmerge	0.200	0.148	0.810
Rmeas	0.223	0.166	0.950
Rpim	0.096	0.072	0.479
Total number of observations	242827
Number of reflections	50477	3600	2681
<I/σ(I)>	3.9
Completeness [%]	94.6	98.3	76.3
Redundancy	4.8	5.4	2.9
CC(1/2)		0.986	0.340

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	289	7% PEG400, 200 MM HISTIDINE, 150 MM NACL, 10 MM SODIUM ASCORBATE, Atovaquone 5 fold molar excess, B-OG, SUCROSE MONO CAPARATE, TRIS PH 8.0.