4XIV

Kinase and Dimerization (P3P4) of the Thermotoga maritima CheA kinase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE A1
Synchrotron site	CHESS
Beamline	A1
Temperature [K]	193
Detector technology	CCD
Collection date	2013-12-02
Detector	ADSC QUANTUM 210
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	66.412, 131.405, 147.041
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.990 - 3.000
R-factor	0.2452
Rwork	0.243
R-free	0.28210
RMSD bond length	0.003
RMSD bond angle	0.839
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.990	30.000	2.850
High resolution limit [Å]	2.800	7.560	2.800
Rmerge	0.135	0.058
Rmeas	0.143	0.066
Rpim	0.075	0.031
Total number of observations	298223
Number of reflections	30783
<I/σ(I)>	8.4
Completeness [%]	98.2	99.5	85.5
Redundancy	5.2	4.3	2.9
CC(1/2)		0.995	0.241

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	277	0.5 M Ammonium sulfate, 0.1 M Sodium citrate (pH 5.6), 1 M Lithium sulfate monohydrate