7KZ9

Crystal structure of Pseudomonas sp. PDC86 substrate-binding protein Aapf in complex with a signaling molecule HEHEAA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-08
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9794
Spacegroup name	P 1
Unit cell lengths	42.395, 62.576, 92.602
Unit cell angles	97.22, 91.65, 89.97

Refinement procedure

Resolution	42.380 - 1.900
R-factor	0.1959
Rwork	0.194
R-free	0.24410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1uqw
RMSD bond length	0.008
RMSD bond angle	0.939
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.380	42.380	2.010
High resolution limit [Å]	1.900	5.660	1.900
Rmerge	0.079	0.031	0.729
Rmeas	0.104	0.039	0.958
Total number of observations	157765
Number of reflections	71335	2685	11406
<I/σ(I)>	7.1	22.48	1.12
Completeness [%]	95.6	95.3	94.4
Redundancy	2.212	2.371	2.29
CC(1/2)	0.995	0.997	0.524

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	6.5	298	0.1 M Bis-Tris (pH 6.5), and 2.6 M Ammonium sulfate