9DFG

Crystal structure of PrnB in complex with 7-Cl-Trp

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	142.011, 122.520, 66.739
Unit cell angles	90.00, 94.64, 90.00

Refinement procedure

Resolution	46.630 - 2.420
R-factor	0.1833
Rwork	0.181
R-free	0.23370
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.983
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	2.460
High resolution limit [Å]	2.420	6.560	2.420
Rmerge	0.157	0.085	0.968
Rmeas	0.171	0.092	1.076
Rpim	0.066	0.035	0.462
Total number of observations	280666
Number of reflections	42768	2194	2140
<I/σ(I)>	5.1
Completeness [%]	100.0	100	99.9
Redundancy	6.6	7	5.5
CC(1/2)	0.993	0.989	0.629

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