6S1A

Ligand binding domain of the P. putida receptor PcaY_PP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	42.519, 69.228, 90.805
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.507 - 2.112
R-factor	0.2145
Rwork	0.212
R-free	0.26030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6s18
RMSD bond length	0.004
RMSD bond angle	0.578
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.510	2.190
High resolution limit [Å]	2.110	2.110
Rmerge	0.062	0.473
Rmeas	0.070	0.540
Number of reflections	14061	1487
<I/σ(I)>	12.68	2.63
Completeness [%]	88.0	96
Redundancy	4	4
CC(1/2)	0.999	0.841

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	COUNTER-DIFFUSION	8.5	293.5	2.0M NH4 Sulphate,0.1M Tris-HCl pH 8.50