7DVS

Crystal structure of Apo (heme-free) PefR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	CCD
Collection date	2014-04-21
Detector	RAYONIX MX300HE
Wavelength(s)	0.9
Spacegroup name	C 1 2 1
Unit cell lengths	122.980, 46.020, 135.220
Unit cell angles	90.00, 92.81, 90.00

Refinement procedure

Resolution	46.590 - 2.600
R-factor	0.239
Rwork	0.236
R-free	0.28770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6LW6
RMSD bond length	0.007
RMSD bond angle	0.885
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.670
High resolution limit [Å]	2.600	2.600
Rmerge	0.038	0.653
Rmeas	0.044	0.759
Number of reflections	23177	1674
<I/σ(I)>	18.9	2.1
Completeness [%]	97.7	97.3
Redundancy	3.7	3.8
CC(1/2)	0.999	0.836

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	24% (w/v) polyethylene glycol 4000, 0.2 M magnesium chloride, 0.1 M sodium acetate (pH4.6), 16% (v/v) 1,3-butanediol