7DVT

Crystal structure of heme sensor protein PefR in complex with heme and carbon monoxide

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	2018-10-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00
Spacegroup name	C 1 2 1
Unit cell lengths	68.203, 31.331, 76.609
Unit cell angles	90.00, 94.34, 90.00

Refinement procedure

Resolution	38.220 - 2.090
R-factor	0.2282
Rwork	0.226
R-free	0.28670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7dvr
RMSD bond length	0.012
RMSD bond angle	1.894
Data reduction software	XDS (Jan 26, 2018)
Data scaling software	XSCALE (Jan 26, 2018)
Phasing software	RESOLVE (2.13)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.220	38.220	2.220
High resolution limit [Å]	2.090	6.210	2.090
Rmerge	0.046	0.034	0.633
Rmeas	0.054	0.040	0.749
Total number of observations	65516
Number of reflections	18536	701	2961
<I/σ(I)>	11.7	34.64	1.51
Completeness [%]	99.8	99.6	99.5
Redundancy	3.535	3.589	3.466
CC(1/2)	0.998	0.998	0.798

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	7	293	24%(v/v) MPD, 5%(w/v) PEG400, 0.05 M BIS-TRIS