6A8V

PhoQ sensor domain (D179R mutant): analysis of internal cavity

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	2014-06-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	49.035, 63.119, 108.389
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.676 - 2.700
R-factor	0.2074
Rwork	0.204
R-free	0.26970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bq8
RMSD bond length	0.007
RMSD bond angle	0.929
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.750
High resolution limit [Å]	2.700	7.320	2.700
Rmerge	0.118	0.046	0.426
Rmeas	0.129	0.051	0.476
Rpim	0.051	0.021	0.206
Number of reflections	9523	552	403
<I/σ(I)>	5.6
Completeness [%]	96.6	97.7	82.6
Redundancy	5.9	5.9	4.6
CC(1/2)		0.998	0.863

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.2	277	26% (w/v) PEG 3350, 0.2M ammonium tartrate, 0.1M CHES