7DVU

Crystal structure of heme sensor protein PefR in complex with heme and cyanide

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	2018-05-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00
Spacegroup name	C 1 2 1
Unit cell lengths	69.837, 31.390, 77.397
Unit cell angles	90.00, 96.81, 90.00

Refinement procedure

Resolution	38.460 - 2.100
R-factor	0.2287
Rwork	0.226
R-free	0.27660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7dvr
RMSD bond length	0.008
RMSD bond angle	1.483
Data reduction software	XDS
Data scaling software	XSCALE (Nov 11, 2017)
Phasing software	REFMAC (5.8.0258)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.460	38.460	2.220
High resolution limit [Å]	2.100	6.220	2.100
Rmerge	0.054	0.035	0.769
Rmeas	0.058	0.038	0.836
Total number of observations	122519
Number of reflections	19032	724	3034
<I/σ(I)>	14.36	45.75	1.61
Completeness [%]	99.7	99	98.7
Redundancy	6.438	6.488	6.544
CC(1/2)	0.999	0.999	0.922

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	12%(w/v) PEG8000, 0.2 M ammonium sulfate, 0.1 M Tris-HCl