6M9A

Bordetella pertussis globin coupled sensor regulatory domain (BpeGReg)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2017-07-13
Detector	RAYONIX MX300-HS
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	145.160, 49.640, 68.140
Unit cell angles	90.00, 110.58, 90.00

Refinement procedure

Resolution	35.630 - 2.300
R-factor	0.1673
Rwork	0.161
R-free	0.22660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zvb
RMSD bond length	0.007
RMSD bond angle	0.883
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.13)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.630	35.630	2.360
High resolution limit [Å]	2.300	10.290	2.300
Rmerge	0.078	0.120	0.118
Rmeas	0.083	0.130	0.124
Total number of observations	169925
Number of reflections	18915	245	1534
<I/σ(I)>	26.08	23.58	18.72
Completeness [%]	92.2	93.9	100
Redundancy	8.984	7.114	9.085
CC(1/2)	0.994	0.990	0.995

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	5-20% PEG 3350, 0.2M calcium acetate, 10mM Tris