7DVR

Crystal structure of heme sensor protein PefR from Streptococcus agalactiae in complex with heme

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00
Spacegroup name	C 1 2 1
Unit cell lengths	68.899, 32.149, 76.654
Unit cell angles	90.00, 95.07, 90.00

Refinement procedure

Resolution	29.130 - 1.700
R-factor	0.2386
Rwork	0.237
R-free	0.28500
Structure solution method	MAD
RMSD bond length	0.017
RMSD bond angle	1.948
Data reduction software	XDS (Jun 1, 2017)
Data scaling software	XSCALE (Jun 1, 2017)
Phasing software	SOLVE (2.13)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.130	29.130	1.800
High resolution limit [Å]	1.700	5.030	1.700
Rmerge	0.049	0.046	0.954
Rmeas	0.054	0.050	1.030
Total number of observations	119107
Number of reflections	18070	765	2846
<I/σ(I)>	16.27	35.66	1.47
Completeness [%]	97.1	97.5	95.5
Redundancy	6.591	6.048	6.989
CC(1/2)	0.999	0.998	0.853

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	35%(v/v) MPD, 0.2 M KCl, 50 mM hexamine cobalt(III) chloride, 50 mM MES