9DFM

Crystal structure of PrnB in complex with tryptamine

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	140.744, 122.358, 66.474
Unit cell angles	90.00, 94.62, 90.00

Refinement procedure

Resolution	46.110 - 2.250
R-factor	0.2083
Rwork	0.206
R-free	0.26010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.953
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	2.290
High resolution limit [Å]	2.250	6.100	2.250
Rmerge	0.155	0.080	0.835
Rmeas	0.169	0.086	0.931
Rpim	0.066	0.033	0.400
Total number of observations	325205
Number of reflections	52558	2718	2402
<I/σ(I)>	4.5
Completeness [%]	98.9	99.9	89.8
Redundancy	6.2	6.8	4.4
CC(1/2)	0.993	0.990	0.649

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