6C40

CheY41PyTyrD54K from Thermotoga maritima

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-07
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.0
Spacegroup name	P 1
Unit cell lengths	33.634, 34.816, 58.547
Unit cell angles	98.80, 104.42, 100.33

Refinement procedure

Resolution	33.507 - 2.700
R-factor	0.225
Rwork	0.217
R-free	0.29550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tmy
RMSD bond length	0.016
RMSD bond angle	1.757
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.970
High resolution limit [Å]	1.940	5.260	1.940
Rmerge	0.189	0.162
Rmeas	0.233	0.197
Rpim	0.134	0.111
Total number of observations	19710
Number of reflections	6625	842	50
<I/σ(I)>	4.6
Completeness [%]	55.3	92.1	5.5
Redundancy	2	2.6	1
CC(1/2)		0.932	0.693

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	HEPES pH 7, ammonium sulfate, PEG 4000