7W7B

Heme exporter HrtBA in complex with protoporphyrin IX containing manganese(III), high resolution data

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL32XU
Synchrotron site	SPring-8
Beamline	BL32XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-05
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	1.00000
Spacegroup name	P 1
Unit cell lengths	82.001, 133.485, 159.341
Unit cell angles	111.65, 99.69, 94.64

Refinement procedure

Resolution	49.390 - 3.000
R-factor	0.2674
Rwork	0.266
R-free	0.29880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6LLJ
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.390	49.390	3.170
High resolution limit [Å]	2.990	8.850	2.990
Rmerge	0.168	0.045	1.906
Rmeas	0.197	0.053	2.219
Total number of observations	878625
Number of reflections	239883	9408	38582
<I/σ(I)>	4.77	25.73	0.44
Completeness [%]	97.2	98.3	96.8
Redundancy	3.663	3.839	3.799
CC(1/2)	0.997	0.998	0.303

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	22% PEG 3000, 0.2 M Mg acetate, 0.2 M KCl, 0.1 M HEPES pH 7.0