9DFL

Crystal structure of PrnB in complex with 3-indolepropionic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-08-07
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.97857
Spacegroup name	C 1 2 1
Unit cell lengths	142.246, 122.605, 66.821
Unit cell angles	90.00, 94.51, 90.00

Refinement procedure

Resolution	46.750 - 2.510
R-factor	0.2037
Rwork	0.201
R-free	0.25780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.010
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.239	0.072	0.976
Rmeas	0.260	0.078	1.086
Rpim	0.101	0.030	0.465
Total number of observations	249662
Number of reflections	38534	1991	1902
<I/σ(I)>	2.7
Completeness [%]	99.1	99.4	98.2
Redundancy	6.5	6.6	5.2
CC(1/2)	0.971	0.996	0.598

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		285	0.1 M Bis-Tris (pH 5.5) and 3.0 M sodium chloride